MMsINC Database Search


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MMsINC code: MMs02360939

Type: Ionized
Formula: C₁₅H₁₂ClO₂-

SMILES:

Clc1cc(ccc1CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H13ClO2/c16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5135 kcal/mol

Physical Properties
Molecular Weight: 259.712 g/mol	logS: -4.52687	SlogP: 2.48864	Reactive groups: 0

Topological Properties
Globularity: 0.0236379	Sterimol/B1: 2.71898	Sterimol/B2: 2.82976	Sterimol/B3: 3.62946
Sterimol/B4: 4.83429	Sterimol/L: 15.7512

Surface and Volume Properties
Accessible surface: 479.745	Positive charged surface: 210.346	Negative charged surface: 269.399	Volume: 245.875
Hydrophobic surface: 387.351	Hydrophilic surface: 92.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02360938
NCID-ZINC01746774