MMsINC Database Search


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MMsINC code: MMs02914753

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccoc2C)ccc1

InChI:

InChI=1/C12H10ClNO2/c1-8-11(5-6-16-8)12(15)14-10-4-2-3-9(13)7-10/h2-7H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.273 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -4.0012	SlogP: 3.49372	Reactive groups: 0

Topological Properties
Globularity: 0.0320393	Sterimol/B1: 2.09369	Sterimol/B2: 2.86875	Sterimol/B3: 3.59842
Sterimol/B4: 5.97294	Sterimol/L: 12.9501

Surface and Volume Properties
Accessible surface: 437.185	Positive charged surface: 191.031	Negative charged surface: 246.154	Volume: 213.5
Hydrophobic surface: 394.397	Hydrophilic surface: 42.788

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.