MMsINC Database Search


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MMsINC code: MMs02740730

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

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

InChI:

InChI=1/C17H12ClNO2/c1-10-2-4-11(5-3-10)15-9-14(17(20)21)13-7-6-12(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)=62.2674 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.80666	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0165953	Sterimol/B1: 2.56216	Sterimol/B2: 2.86163	Sterimol/B3: 5.24773
Sterimol/B4: 5.98353	Sterimol/L: 15.2201

Surface and Volume Properties
Accessible surface: 511.778	Positive charged surface: 215.788	Negative charged surface: 285.851	Volume: 270.25
Hydrophobic surface: 413.055	Hydrophilic surface: 98.723

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:

MMs02740729
PUBCHEM-ZINC00875154