MMsINC Database Search


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MMsINC code: MMs02827569

Type: Ionized
Formula: C₁₅H₁₂ClO₂-

SMILES:

Clc1ccc(cc1)-c1cc(ccc1)C(C(=O)[O-])C

InChI:

InChI=1/C15H13ClO2/c1-10(15(17)18)12-3-2-4-13(9-12)11-5-7-14(16)8-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6171 kcal/mol

Physical Properties
Molecular Weight: 259.712 g/mol	logS: -5.03864	SlogP: 2.8604	Reactive groups: 0

Topological Properties
Globularity: 0.0900068	Sterimol/B1: 2.22282	Sterimol/B2: 2.68209	Sterimol/B3: 5.30149
Sterimol/B4: 5.98782	Sterimol/L: 15.0603

Surface and Volume Properties
Accessible surface: 477.941	Positive charged surface: 214.516	Negative charged surface: 259.415	Volume: 245.625
Hydrophobic surface: 380.161	Hydrophilic surface: 97.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02827568
PUBCHEM-ZINC01854382