MMsINC Database Search


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MMsINC code: MMs00621981

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1C(=O)N1CCN(CC1)C=O)C

InChI:

InChI=1/C13H15ClN2O2/c1-10-2-3-11(12(14)8-10)13(18)16-6-4-15(9-17)5-7-16/h2-3,8-9H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1573 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.74493	SlogP: 1.56262	Reactive groups: 0

Topological Properties
Globularity: 0.0943017	Sterimol/B1: 3.32585	Sterimol/B2: 3.61435	Sterimol/B3: 3.77228
Sterimol/B4: 5.54718	Sterimol/L: 14.071

Surface and Volume Properties
Accessible surface: 469.199	Positive charged surface: 295.016	Negative charged surface: 174.183	Volume: 245.125
Hydrophobic surface: 383.214	Hydrophilic surface: 85.985

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.