MMsINC Database Search


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MMsINC code: MMs00116239

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1121 kcal/mol

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

Topological Properties
Globularity: 0.0167558	Sterimol/B1: 2.49378	Sterimol/B2: 2.73924	Sterimol/B3: 4.21276
Sterimol/B4: 4.41304	Sterimol/L: 14.5763

Surface and Volume Properties
Accessible surface: 442.95	Positive charged surface: 207.797	Negative charged surface: 235.153	Volume: 212.125
Hydrophobic surface: 388.832	Hydrophilic surface: 54.118

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.