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PUBCHEM-ZINC03841505
MMsINC code: MMs03077753
Type:
Neutral
Formula:
C
1
4
H
1
8
N
2
O
6
SMILES:
O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)=O)CO)C
InChI:
InChI=1/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-,11-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=39.3762 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 310.306 g/mol
logS: -1.90091
SlogP: 0.1294
Reactive groups: 0
Topological Properties
Globularity: 0.0434562
Sterimol/B1: 2.05657
Sterimol/B2: 3.32569
Sterimol/B3: 3.37216
Sterimol/B4: 6.62748
Sterimol/L: 18.622
Surface and Volume Properties
Accessible surface: 576.679
Positive charged surface: 363.949
Negative charged surface: 212.73
Volume: 283.25
Hydrophobic surface: 328.986
Hydrophilic surface: 247.693
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
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
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Ions/Tautomers related molecules
MMs03077754
PUBCHEM-ZINC03841505