MMsINC Database Search


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MMsINC code: MMs02999075

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

Clc1ccccc1C(O)CCCC

InChI:

InChI=1/C11H15ClO/c1-2-3-8-11(13)9-6-4-5-7-10(9)12/h4-7,11,13H,2-3,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2771 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -3.44961	SlogP: 3.6591	Reactive groups: 0

Topological Properties
Globularity: 0.0723483	Sterimol/B1: 2.81303	Sterimol/B2: 3.45944	Sterimol/B3: 3.76694
Sterimol/B4: 4.47288	Sterimol/L: 13.5132

Surface and Volume Properties
Accessible surface: 412.128	Positive charged surface: 236.172	Negative charged surface: 175.956	Volume: 201.625
Hydrophobic surface: 353.401	Hydrophilic surface: 58.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.