MMsINC Database Search


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MMsINC code: MMs02791683

Type: Neutral
Formula: C₁₃H₁₁ClO

SMILES:

Clc1ccccc1-c1ccc(cc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7515 kcal/mol

Physical Properties
Molecular Weight: 218.683 g/mol	logS: -4.31657	SlogP: 3.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0463876	Sterimol/B1: 2.25038	Sterimol/B2: 2.36662	Sterimol/B3: 3.54659
Sterimol/B4: 5.72989	Sterimol/L: 13.8875

Surface and Volume Properties
Accessible surface: 426.412	Positive charged surface: 222.185	Negative charged surface: 200.327	Volume: 210.75
Hydrophobic surface: 362.699	Hydrophilic surface: 63.713

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.