MMsINC Database Search


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MMsINC code: MMs03435102

Type: Neutral
Formula: C₁₂H₁₂ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCC=C

InChI:

InChI=1/C12H12ClNO/c1-2-8-14-12(15)7-6-10-4-3-5-11(13)9-10/h2-7,9H,1,8H2,(H,14,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7388 kcal/mol

Physical Properties
Molecular Weight: 221.687 g/mol	logS: -3.26735	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.014182	Sterimol/B1: 2.25914	Sterimol/B2: 3.19973	Sterimol/B3: 4.39439
Sterimol/B4: 4.69182	Sterimol/L: 15.4219

Surface and Volume Properties
Accessible surface: 460.718	Positive charged surface: 220.229	Negative charged surface: 240.489	Volume: 217.25
Hydrophobic surface: 346.356	Hydrophilic surface: 114.362

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.