MMsINC Database Search


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MMsINC code: MMs02253267

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

Clc1ccc(O)cc1CCCCC

InChI:

InChI=1/C11H15ClO/c1-2-3-4-5-9-8-10(13)6-7-11(9)12/h6-8,13H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2153 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -3.97857	SlogP: 3.77827	Reactive groups: 0

Topological Properties
Globularity: 0.0612996	Sterimol/B1: 2.81185	Sterimol/B2: 3.47308	Sterimol/B3: 3.52093
Sterimol/B4: 4.92807	Sterimol/L: 13.5019

Surface and Volume Properties
Accessible surface: 425.024	Positive charged surface: 257.36	Negative charged surface: 167.664	Volume: 202
Hydrophobic surface: 350.384	Hydrophilic surface: 74.64

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.