MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02846290

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCCCO

InChI:

InChI=1/C12H14ClNO2/c13-11-5-2-10(3-6-11)4-7-12(16)14-8-1-9-15/h2-7,15H,1,8-9H2,(H,14,16)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3794 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.77035	SlogP: 1.8518	Reactive groups: 0

Topological Properties
Globularity: 0.00873194	Sterimol/B1: 2.37391	Sterimol/B2: 2.37641	Sterimol/B3: 2.55759
Sterimol/B4: 5.31742	Sterimol/L: 18.0238

Surface and Volume Properties
Accessible surface: 485.041	Positive charged surface: 268.995	Negative charged surface: 216.046	Volume: 229.375
Hydrophobic surface: 379.905	Hydrophilic surface: 105.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.