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MMsINC code: MMs03862108

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(C)c1ccccc1\C=C\C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H15NO4/c1-22-15-9-5-2-6-12(15)10-11-16(19)18-14-8-4-3-7-13(14)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3866 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.14092	SlogP: 1.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0393472	Sterimol/B1: 2.4358	Sterimol/B2: 2.50094	Sterimol/B3: 4.05477
Sterimol/B4: 7.21693	Sterimol/L: 16.3184

Surface and Volume Properties
Accessible surface: 546.833	Positive charged surface: 307.137	Negative charged surface: 239.696	Volume: 280.625
Hydrophobic surface: 428.356	Hydrophilic surface: 118.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs03862107
PUBCHEM-ZINC06794234