MMsINC Database Search


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MMsINC code: MMs00097867

Type: Ionized
Formula: C₁₇H₁₁ClNO₃-

SMILES:

Clc1cc2nc(cc(c2cc1)C(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C17H12ClNO3/c1-22-12-5-2-10(3-6-12)15-9-14(17(20)21)13-7-4-11(18)8-16(13)19-15/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)=68.6655 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -5.38312	SlogP: 2.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0160056	Sterimol/B1: 2.54852	Sterimol/B2: 3.12269	Sterimol/B3: 5.45505
Sterimol/B4: 5.53359	Sterimol/L: 16.5085

Surface and Volume Properties
Accessible surface: 531.535	Positive charged surface: 250.503	Negative charged surface: 271.438	Volume: 277.375
Hydrophobic surface: 421.373	Hydrophilic surface: 110.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00097866
ASINEX-ZINC00243536