MMsINC Database Search


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MMsINC code: MMs02355115

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

Clc1ccccc1OCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.091 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -3.72897	SlogP: 3.909	Reactive groups: 0

Topological Properties
Globularity: 0.0222209	Sterimol/B1: 2.37583	Sterimol/B2: 2.37918	Sterimol/B3: 3.52615
Sterimol/B4: 5.53462	Sterimol/L: 14.7946

Surface and Volume Properties
Accessible surface: 439.276	Positive charged surface: 263.255	Negative charged surface: 176.021	Volume: 204
Hydrophobic surface: 414.18	Hydrophilic surface: 25.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.