MMsINC Database Search


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MMsINC code: MMs02665979

Type: Neutral
Formula: C₁₂H₁₄ClNO

SMILES:

Clc1ccccc1CNC(=O)C1CC1C

InChI:

InChI=1/C12H14ClNO/c1-8-6-10(8)12(15)14-7-9-4-2-3-5-11(9)13/h2-5,8,10H,6-7H2,1H3,(H,14,15)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1869 kcal/mol

Physical Properties
Molecular Weight: 223.703 g/mol	logS: -3.08938	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.0733824	Sterimol/B1: 2.31226	Sterimol/B2: 3.18284	Sterimol/B3: 4.299
Sterimol/B4: 5.07444	Sterimol/L: 14.6069

Surface and Volume Properties
Accessible surface: 452.758	Positive charged surface: 255.083	Negative charged surface: 197.675	Volume: 221.625
Hydrophobic surface: 386.655	Hydrophilic surface: 66.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.