ENAMINE-ZINC00999736

MMsINC code: MMs01237240

• Type: Neutral
• Formula: C₁₅H₂₀ClNO₂
• SMILES: Clc1ccccc1OCC(=O)NC1CCCCC1C
• InChI: InChI=1/C15H20ClNO2/c1-11-6-2-4-8-13(11)17-15(18)10-19-14-9-5-3-7-12(14)16/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,17,18)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=56.9863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.783 g/mol
• logS: -4.01503
• SlogP: 3.4137
• Reactive groups: 0

Topological Properties

• Globularity: 0.103565
• Sterimol/B1: 2.24826
• Sterimol/B2: 2.53034
• Sterimol/B3: 5.55688
• Sterimol/B4: 6.04013
• Sterimol/L: 15.2198

Surface and Volume Properties

• Accessible surface: 524.243
• Positive charged surface: 319.417
• Negative charged surface: 204.825
• Volume: 273.125
• Hydrophobic surface: 470.577
• Hydrophilic surface: 53.666

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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