MMsINC Database Search


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

MMsINC code: MMs00288692

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClC(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C11H10ClNO/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4105 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -3.07218	SlogP: 3.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0511339	Sterimol/B1: 2.09087	Sterimol/B2: 3.89746	Sterimol/B3: 4.21396
Sterimol/B4: 4.23107	Sterimol/L: 12.3097

Surface and Volume Properties
Accessible surface: 394.842	Positive charged surface: 181.828	Negative charged surface: 207.33	Volume: 193.5
Hydrophobic surface: 242.415	Hydrophilic surface: 152.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.