MMsINC Database Search


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

MMsINC code: MMs01899644

Type: Neutral
Formula: C₂₀H₁₂ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H12ClNO3/c21-15-6-2-1-5-14(15)18-12-10-13(24-18)9-11-17(23)20-22-16-7-3-4-8-19(16)25-20/h1-12H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4381 kcal/mol

Physical Properties
Molecular Weight: 349.773 g/mol	logS: -7.30638	SlogP: 5.6373	Reactive groups: 1

Topological Properties
Globularity: 0.0194848	Sterimol/B1: 2.19178	Sterimol/B2: 3.42334	Sterimol/B3: 5.02206
Sterimol/B4: 7.1659	Sterimol/L: 17.8205

Surface and Volume Properties
Accessible surface: 598.83	Positive charged surface: 285.513	Negative charged surface: 313.317	Volume: 315.875
Hydrophobic surface: 512.647	Hydrophilic surface: 86.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.