MMsINC Database Search


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MMsINC code: MMs01230185

Type: Neutral
Formula: C₁₃H₁₇ClO

SMILES:

Clc1cc(ccc1OC)C1CCCCC1

InChI:

InChI=1/C13H17ClO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.649 kcal/mol

Physical Properties
Molecular Weight: 224.731 g/mol	logS: -5.11753	SlogP: 4.3963	Reactive groups: 0

Topological Properties
Globularity: 0.0990952	Sterimol/B1: 3.42295	Sterimol/B2: 3.62489	Sterimol/B3: 3.62572
Sterimol/B4: 5.4713	Sterimol/L: 14.2689

Surface and Volume Properties
Accessible surface: 444.741	Positive charged surface: 302.993	Negative charged surface: 141.749	Volume: 226.875
Hydrophobic surface: 439.11	Hydrophilic surface: 5.631

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.