MMsINC Database Search


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MMsINC code: MMs00629518

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)CCC1CCCC1

InChI:

InChI=1/C15H20ClNO/c16-14-8-5-13(6-9-14)11-17-15(18)10-7-12-3-1-2-4-12/h5-6,8-9,12H,1-4,7,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5746 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -4.94849	SlogP: 4.193	Reactive groups: 0

Topological Properties
Globularity: 0.0509224	Sterimol/B1: 2.52104	Sterimol/B2: 2.94865	Sterimol/B3: 4.30855
Sterimol/B4: 4.34048	Sterimol/L: 17.9417

Surface and Volume Properties
Accessible surface: 534.187	Positive charged surface: 338.276	Negative charged surface: 195.911	Volume: 266.25
Hydrophobic surface: 482.026	Hydrophilic surface: 52.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.