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MMsINC code: MMs00051645

Type: Ionized
Formula: C₁₅H₁₀Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C15H11Cl2NO3/c16-10-5-6-13(12(17)8-10)18-15(21)11-4-2-1-3-9(11)7-14(19)20/h1-6,8H,7H2,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0608 kcal/mol

Physical Properties
Molecular Weight: 323.155 g/mol	logS: -5.11477	SlogP: 2.53807	Reactive groups: 0

Topological Properties
Globularity: 0.0931138	Sterimol/B1: 3.6319	Sterimol/B2: 3.70731	Sterimol/B3: 3.96464
Sterimol/B4: 6.12569	Sterimol/L: 15.6266

Surface and Volume Properties
Accessible surface: 502.875	Positive charged surface: 192.759	Negative charged surface: 310.116	Volume: 270
Hydrophobic surface: 417.339	Hydrophilic surface: 85.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00051644
APOLLO-ZINC02381043