MMsINC Database Search


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MMsINC code: MMs00108785

Type: Neutral
Formula: C₁₅H₂₀ClNO₂

SMILES:

Clc1cc(C(=O)N2CC(CC(C2)C)C)c(OC)cc1

InChI:

InChI=1/C15H20ClNO2/c1-10-6-11(2)9-17(8-10)15(18)13-7-12(16)4-5-14(13)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4105 kcal/mol

Physical Properties
Molecular Weight: 281.783 g/mol	logS: -3.36738	SlogP: 3.4667	Reactive groups: 0

Topological Properties
Globularity: 0.189128	Sterimol/B1: 2.33165	Sterimol/B2: 3.99461	Sterimol/B3: 5.425
Sterimol/B4: 6.99274	Sterimol/L: 11.4482

Surface and Volume Properties
Accessible surface: 506.276	Positive charged surface: 330.789	Negative charged surface: 175.487	Volume: 272
Hydrophobic surface: 438.73	Hydrophilic surface: 67.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.