MMsINC Database Search


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MMsINC code: MMs00826245

Type: Ionized
Formula: C₁₉H₁₃ClNO₃-

SMILES:

Clc1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C19H14ClNO3/c20-17-9-8-14(11-16(17)19(23)24)21-18(22)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,11H,10H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4252 kcal/mol

Physical Properties
Molecular Weight: 338.77 g/mol	logS: -6.25836	SlogP: 3.03787	Reactive groups: 0

Topological Properties
Globularity: 0.114599	Sterimol/B1: 2.69763	Sterimol/B2: 4.11296	Sterimol/B3: 4.70443
Sterimol/B4: 7.21233	Sterimol/L: 16.2713

Surface and Volume Properties
Accessible surface: 567.068	Positive charged surface: 241.163	Negative charged surface: 316.714	Volume: 306.5
Hydrophobic surface: 447.881	Hydrophilic surface: 119.187

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:

MMs00826244
CHEMBRIDGE-ZINC05013136