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PUBCHEM-ZINC03874357
MMsINC code: MMs03082314
Type:
Ionized
Formula:
C
2
3
H
3
1
N
4
O
8
-
SMILES:
Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O
-])C=O)C
InChI:
InChI=1/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/p-1/t13-,16-,18+,20+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=63.7063 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 491.521 g/mol
logS: -2.98432
SlogP: -2.09143
Reactive groups: 1
Topological Properties
Globularity: 0.137724
Sterimol/B1: 2.37355
Sterimol/B2: 3.60814
Sterimol/B3: 7.91211
Sterimol/B4: 9.48936
Sterimol/L: 18.2493
Surface and Volume Properties
Accessible surface: 808.643
Positive charged surface: 478.994
Negative charged surface: 329.649
Volume: 461.125
Hydrophobic surface: 463.063
Hydrophilic surface: 345.58
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 2
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs03082313
PUBCHEM-ZINC03874357