MMsINC Database Search


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MMsINC code: MMs02792254

Type: Neutral
Formula: C₁₃H₁₁ClO

SMILES:

Clc1ccc(cc1)-c1cc(ccc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6787 kcal/mol

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

Topological Properties
Globularity: 0.0165283	Sterimol/B1: 2.26727	Sterimol/B2: 2.53111	Sterimol/B3: 2.85969
Sterimol/B4: 6.39263	Sterimol/L: 13.6057

Surface and Volume Properties
Accessible surface: 429.814	Positive charged surface: 196.027	Negative charged surface: 222.715	Volume: 209.75
Hydrophobic surface: 365.687	Hydrophilic surface: 64.127

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.