MMsINC Database Search


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MMsINC code: MMs00048202

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1nccc(c1)C(Oc1ccc(cc1)C)=O

InChI:

InChI=1/C13H10ClNO2/c1-9-2-4-11(5-3-9)17-13(16)10-6-7-15-12(14)8-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0683 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.76027	SlogP: 3.26262	Reactive groups: 0

Topological Properties
Globularity: 0.0548627	Sterimol/B1: 2.97598	Sterimol/B2: 3.30593	Sterimol/B3: 3.31586
Sterimol/B4: 4.72177	Sterimol/L: 14.5389

Surface and Volume Properties
Accessible surface: 460.713	Positive charged surface: 235.73	Negative charged surface: 224.983	Volume: 225.25
Hydrophobic surface: 408.026	Hydrophilic surface: 52.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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.