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MMsINC code: MMs02595210

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₃-

SMILES:

Clc1ccc(NC(=O)Nc2cc(ccc2C)C(=O)[O-])cc1

InChI:

InChI=1/C15H13ClN2O3/c1-9-2-3-10(14(19)20)8-13(9)18-15(21)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5547 kcal/mol

Physical Properties
Molecular Weight: 303.725 g/mol	logS: -4.37666	SlogP: 2.65592	Reactive groups: 0

Topological Properties
Globularity: 0.00423174	Sterimol/B1: 2.10765	Sterimol/B2: 2.37683	Sterimol/B3: 2.38159
Sterimol/B4: 8.32074	Sterimol/L: 16.6837

Surface and Volume Properties
Accessible surface: 525.14	Positive charged surface: 231.012	Negative charged surface: 294.128	Volume: 269.375
Hydrophobic surface: 385.804	Hydrophilic surface: 139.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02595209
OTAVA-ZINC05375250