MMsINC Database Search


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MMsINC code: MMs03072401

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1cc(c2nc(cc(c2c1)C(=O)[O-])C1CC1)C

InChI:

InChI=1/C14H12ClNO2/c1-7-4-9(15)5-10-11(14(17)18)6-12(8-2-3-8)16-13(7)10/h4-6,8H,2-3H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1746 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -3.71292	SlogP: 2.43752	Reactive groups: 0

Topological Properties
Globularity: 0.0465739	Sterimol/B1: 2.16907	Sterimol/B2: 2.90471	Sterimol/B3: 3.0783
Sterimol/B4: 8.82516	Sterimol/L: 13.6365

Surface and Volume Properties
Accessible surface: 460.471	Positive charged surface: 216.157	Negative charged surface: 238.665	Volume: 237.125
Hydrophobic surface: 329.968	Hydrophilic surface: 130.503

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:

MMs03072400
PUBCHEM-ZINC03757859