MMsINC Database Search


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MMsINC code: MMs00019795

Type: Neutral
Formula: C₁₃H₁₁ClO

SMILES:

Clc1cc(Cc2ccccc2)c(O)cc1

InChI:

InChI=1/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9632 kcal/mol

Physical Properties
Molecular Weight: 218.683 g/mol	logS: -3.56015	SlogP: 3.63637	Reactive groups: 0

Topological Properties
Globularity: 0.156795	Sterimol/B1: 2.16459	Sterimol/B2: 4.26613	Sterimol/B3: 4.61637
Sterimol/B4: 4.72006	Sterimol/L: 11.7121

Surface and Volume Properties
Accessible surface: 420.612	Positive charged surface: 208.98	Negative charged surface: 211.632	Volume: 209.875
Hydrophobic surface: 385.513	Hydrophilic surface: 35.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.