MMsINC Database Search


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MMsINC code: MMs03072407

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1cc(c2nc(cc(c2c1)C(=O)[O-])-c1ccccc1)C

InChI:

InChI=1/C17H12ClNO2/c1-10-7-12(18)8-13-14(17(20)21)9-15(19-16(10)13)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.499 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.49321	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.025819	Sterimol/B1: 2.26291	Sterimol/B2: 2.39584	Sterimol/B3: 3.07697
Sterimol/B4: 9.01407	Sterimol/L: 15.4717

Surface and Volume Properties
Accessible surface: 505.584	Positive charged surface: 209.917	Negative charged surface: 285.845	Volume: 270.375
Hydrophobic surface: 408.913	Hydrophilic surface: 96.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03072406
PUBCHEM-ZINC03757864