MMsINC Database Search


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MMsINC code: MMs02792580

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)-c1cc(ccc1)C(=O)NO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5513 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -4.60106	SlogP: 3.126	Reactive groups: 0

Topological Properties
Globularity: 6.18812e-07	Sterimol/B1: 2.09783	Sterimol/B2: 2.10245	Sterimol/B3: 2.53668
Sterimol/B4: 6.47206	Sterimol/L: 15.731

Surface and Volume Properties
Accessible surface: 448.814	Positive charged surface: 181.658	Negative charged surface: 256.084	Volume: 223
Hydrophobic surface: 326.209	Hydrophilic surface: 122.605

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.