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NCID-ZINC04760621
MMsINC code: MMs02401470
Type:
Neutral
Formula:
C
1
9
H
2
8
N
2
O
5
SMILES:
O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CC(C)C)C(O)=O
InChI:
InChI=1/C19H28N2O5/c1-4-8-15(17(22)20-16(18(23)24)11-13(2)3)21-19(25)26-12-14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=51.7897 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 364.442 g/mol
logS: -4.37986
SlogP: 2.9634
Reactive groups: 0
Topological Properties
Globularity: 0.0872367
Sterimol/B1: 1.9736
Sterimol/B2: 3.5696
Sterimol/B3: 6.04086
Sterimol/B4: 9.51111
Sterimol/L: 18.7216
Surface and Volume Properties
Accessible surface: 684.706
Positive charged surface: 444.753
Negative charged surface: 239.952
Volume: 362.75
Hydrophobic surface: 457.487
Hydrophilic surface: 227.219
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02401471
NCID-ZINC04760621