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PUBCHEM-ZINC03870535
MMsINC code: MMs03079693
Type:
Ionized
Formula:
C
2
3
H
1
9
N
4
O
8
-3
SMILES:
O=C1N=C(Nc2c1cc(cc2)CC(C(=O)[O-])c1ccc(cc1)C(=O)NC(CCC(=O)[O
-])C(=O)[O-])N
InChI:
InChI=1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/p-3/t14-,17+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=80.88 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 479.425 g/mol
logS: -4.87631
SlogP: -2.97843
Reactive groups: 0
Topological Properties
Globularity: 0.0462543
Sterimol/B1: 2.92714
Sterimol/B2: 3.15821
Sterimol/B3: 5.76574
Sterimol/B4: 6.61361
Sterimol/L: 22.2567
Surface and Volume Properties
Accessible surface: 740.601
Positive charged surface: 371.272
Negative charged surface: 369.329
Volume: 413.5
Hydrophobic surface: 296.118
Hydrophilic surface: 444.483
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 6
Basic groups: 0
Chiral centers: 2
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:
MMs03079692
PUBCHEM-ZINC03870535