MMsINC Database Search


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MMsINC code: MMs02355116

Type: Neutral
Formula: C₁₄H₂₁ClO

SMILES:

Clc1ccccc1OC(CCCCCC)C

InChI:

InChI=1/C14H21ClO/c1-3-4-5-6-9-12(2)16-14-11-8-7-10-13(14)15/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9715 kcal/mol

Physical Properties
Molecular Weight: 240.774 g/mol	logS: -5.08662	SlogP: 5.0777	Reactive groups: 0

Topological Properties
Globularity: 0.0693265	Sterimol/B1: 3.17184	Sterimol/B2: 3.23091	Sterimol/B3: 4.93295
Sterimol/B4: 6.38392	Sterimol/L: 15.4925

Surface and Volume Properties
Accessible surface: 517.603	Positive charged surface: 329.047	Negative charged surface: 188.556	Volume: 254.75
Hydrophobic surface: 473.883	Hydrophilic surface: 43.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.