MMsINC Database Search


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MMsINC code: MMs01534620

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

ClCc1nc2c(cccc2)c(C)c1C(OC)=O

InChI:

InChI=1/C13H12ClNO2/c1-8-9-5-3-4-6-10(9)15-11(7-14)12(8)13(16)17-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0034 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -3.72083	SlogP: 3.33502	Reactive groups: 1

Topological Properties
Globularity: 0.0447853	Sterimol/B1: 2.06505	Sterimol/B2: 2.99677	Sterimol/B3: 3.6559
Sterimol/B4: 7.31463	Sterimol/L: 13.0058

Surface and Volume Properties
Accessible surface: 447.771	Positive charged surface: 251.027	Negative charged surface: 191.434	Volume: 229.75
Hydrophobic surface: 331.222	Hydrophilic surface: 116.549

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.