MMsINC Database Search


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MMsINC code: MMs03099883

Type: Neutral
Formula: C₁₀H₉ClO₂

SMILES:

Clc1c2CCC(=O)Cc2ccc1O

InChI:

InChI=1/C10H9ClO2/c11-10-8-3-2-7(12)5-6(8)1-4-9(10)13/h1,4,13H,2-3,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7615 kcal/mol

Physical Properties
Molecular Weight: 196.633 g/mol	logS: -2.18939	SlogP: 2.10334	Reactive groups: 0

Topological Properties
Globularity: 0.0660805	Sterimol/B1: 2.55731	Sterimol/B2: 2.68255	Sterimol/B3: 2.9822
Sterimol/B4: 6.50394	Sterimol/L: 10.6797

Surface and Volume Properties
Accessible surface: 364.101	Positive charged surface: 198.692	Negative charged surface: 165.409	Volume: 172.375
Hydrophobic surface: 272.007	Hydrophilic surface: 92.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.