MMsINC Database Search


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MMsINC code: MMs01230199

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C13H10ClNO2/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(16)8-6-11/h1-8,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5739 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.72721	SlogP: 3.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0136324	Sterimol/B1: 2.25121	Sterimol/B2: 2.47055	Sterimol/B3: 2.82554
Sterimol/B4: 5.04458	Sterimol/L: 16.0533

Surface and Volume Properties
Accessible surface: 451.181	Positive charged surface: 211.344	Negative charged surface: 239.837	Volume: 221.5
Hydrophobic surface: 366.07	Hydrophilic surface: 85.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.