ENAMINE-ZINC04218209

MMsINC code: MMs01535099

• Type: Ionized
• Formula: C₈H₁₄NO₂+
• SMILES: o1cccc1COCCC[NH3+]
• InChI: InChI=1/C8H13NO2/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6H,2,4-5,7,9H2/p+1

Potential Energy
Epot(MMFF94)=9.07226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.205 g/mol
• logS: -1.12139
• SlogP: 0.6946
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617161
• Sterimol/B1: 2.24646
• Sterimol/B2: 3.02278
• Sterimol/B3: 3.24481
• Sterimol/B4: 4.40104
• Sterimol/L: 13.3935

Surface and Volume Properties

• Accessible surface: 393.433
• Positive charged surface: 291.964
• Negative charged surface: 101.469
• Volume: 164.5
• Hydrophobic surface: 287.394
• Hydrophilic surface: 106.039

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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