MMsINC Database Search


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MMsINC code: MMs02216232

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

Clc1ccc(cc1NC(=O)CC)C

InChI:

InChI=1/C10H12ClNO/c1-3-10(13)12-9-6-7(2)4-5-8(9)11/h4-6H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1961 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -3.00431	SlogP: 2.99692	Reactive groups: 0

Topological Properties
Globularity: 0.0311509	Sterimol/B1: 2.55031	Sterimol/B2: 2.99845	Sterimol/B3: 3.26857
Sterimol/B4: 6.48973	Sterimol/L: 12.3124

Surface and Volume Properties
Accessible surface: 414.686	Positive charged surface: 232.607	Negative charged surface: 182.078	Volume: 188.625
Hydrophobic surface: 357.213	Hydrophilic surface: 57.473

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.