MMsINC Database Search


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MMsINC code: MMs01581364

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C15H20ClNO/c1-11-4-2-3-5-14(11)17-15(18)10-12-6-8-13(16)9-7-12/h6-9,11,14H,2-5,10H2,1H3,(H,17,18)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9438 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -3.99968	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.0765653	Sterimol/B1: 2.10516	Sterimol/B2: 3.52993	Sterimol/B3: 3.71098
Sterimol/B4: 6.78054	Sterimol/L: 15.7931

Surface and Volume Properties
Accessible surface: 512.792	Positive charged surface: 317.538	Negative charged surface: 195.253	Volume: 266.625
Hydrophobic surface: 463.622	Hydrophilic surface: 49.17

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