MMsINC Database Search


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MMsINC code: MMs02353500

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C10H12ClNO/c1-8-2-4-9(5-3-8)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.543 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.70809	SlogP: 2.56242	Reactive groups: 1

Topological Properties
Globularity: 0.0283962	Sterimol/B1: 2.7689	Sterimol/B2: 2.86114	Sterimol/B3: 3.08373
Sterimol/B4: 4.58958	Sterimol/L: 14.5166

Surface and Volume Properties
Accessible surface: 420.742	Positive charged surface: 233.069	Negative charged surface: 187.673	Volume: 188.875
Hydrophobic surface: 304.51	Hydrophilic surface: 116.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.