MMsINC Database Search


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MMsINC code: MMs02108817

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

ClCc1nc2c(cc1C(OCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3121 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -3.57412	SlogP: 3.4167	Reactive groups: 1

Topological Properties
Globularity: 0.0217198	Sterimol/B1: 2.40914	Sterimol/B2: 2.72324	Sterimol/B3: 3.65534
Sterimol/B4: 7.2918	Sterimol/L: 14.2716

Surface and Volume Properties
Accessible surface: 466.385	Positive charged surface: 269.839	Negative charged surface: 191.366	Volume: 230.125
Hydrophobic surface: 331.681	Hydrophilic surface: 134.704

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.