MMsINC Database Search


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MMsINC code: MMs03345051

Type: Neutral
Formula: C₁₂H₁₂ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC1CC1

InChI:

InChI=1/C12H12ClNO/c13-11-4-2-1-3-9(11)5-8-12(15)14-10-6-7-10/h1-5,8,10H,6-7H2,(H,14,15)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3725 kcal/mol

Physical Properties
Molecular Weight: 221.687 g/mol	logS: -3.3235	SlogP: 2.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0197561	Sterimol/B1: 2.55516	Sterimol/B2: 2.7236	Sterimol/B3: 2.9266
Sterimol/B4: 6.52128	Sterimol/L: 14.6414

Surface and Volume Properties
Accessible surface: 453.605	Positive charged surface: 223.621	Negative charged surface: 229.984	Volume: 213
Hydrophobic surface: 358.575	Hydrophilic surface: 95.03

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.