MMsINC Database Search


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

MMsINC code: MMs03486660

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)\C=C/C(=O)NCCOC

InChI:

InChI=1/C12H14ClNO2/c1-16-8-7-14-12(15)6-5-10-3-2-4-11(13)9-10/h2-6,9H,7-8H2,1H3,(H,14,15)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8861 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.91376	SlogP: 2.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0503647	Sterimol/B1: 2.6042	Sterimol/B2: 3.87991	Sterimol/B3: 4.17654
Sterimol/B4: 5.3143	Sterimol/L: 14.451

Surface and Volume Properties
Accessible surface: 476.12	Positive charged surface: 303.647	Negative charged surface: 172.473	Volume: 229
Hydrophobic surface: 440.146	Hydrophilic surface: 35.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.