MMsINC Database Search


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MMsINC code: MMs00012852

Type: Neutral
Formula: C₁₂H₁₅ClO

SMILES:

ClC(=O)c1ccc(cc1)CCCCC

InChI:

InChI=1/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2589 kcal/mol

Physical Properties
Molecular Weight: 210.704 g/mol	logS: -5.04583	SlogP: 3.79827	Reactive groups: 1

Topological Properties
Globularity: 0.0593993	Sterimol/B1: 2.59426	Sterimol/B2: 3.53812	Sterimol/B3: 3.59031
Sterimol/B4: 3.72112	Sterimol/L: 15.2714

Surface and Volume Properties
Accessible surface: 444.493	Positive charged surface: 242.41	Negative charged surface: 202.083	Volume: 212.875
Hydrophobic surface: 311.647	Hydrophilic surface: 132.846

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.