MMsINC Database Search


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MMsINC code: MMs02440405

Type: Tautomer
Formula: C₁₇H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(CCC=1O)cccc2

InChI:

InChI=1/C17H13ClO2/c18-13-8-5-12(6-9-13)16-15(19)10-7-11-3-1-2-4-14(11)17(16)20/h1-6,8-9,19H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3181 kcal/mol

Physical Properties
Molecular Weight: 284.742 g/mol	logS: -4.44726	SlogP: 4.43817	Reactive groups: 1

Topological Properties
Globularity: 0.100011	Sterimol/B1: 2.64542	Sterimol/B2: 3.31349	Sterimol/B3: 4.53017
Sterimol/B4: 6.39412	Sterimol/L: 14.5021

Surface and Volume Properties
Accessible surface: 489.831	Positive charged surface: 228.679	Negative charged surface: 261.151	Volume: 262.25
Hydrophobic surface: 427.941	Hydrophilic surface: 61.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02440404
NCID-ZINC05104063