MMsINC Database Search


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MMsINC code: MMs00128282

Type: Neutral
Formula: C₁₁H₆ClNO

SMILES:

Clc1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C11H6ClNO/c12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9/h1-5H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4601 kcal/mol

Physical Properties
Molecular Weight: 203.628 g/mol	logS: -4.32154	SlogP: 3.0589	Reactive groups: 0

Topological Properties
Globularity: 4.63202e-07	Sterimol/B1: 2.09709	Sterimol/B2: 2.09921	Sterimol/B3: 3.90845
Sterimol/B4: 6.30892	Sterimol/L: 9.90985

Surface and Volume Properties
Accessible surface: 360.13	Positive charged surface: 158.569	Negative charged surface: 190.74	Volume: 175.625
Hydrophobic surface: 276.614	Hydrophilic surface: 83.516

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.