CHEMBRIDGE-ZINC04804088

MMsINC code: MMs00787352

• Type: Ionized
• Formula: C₈H₁₆NO₂+
• SMILES: O(C(=O)C1[NH+](CCC1)C)CC
• InChI: InChI=1/C8H15NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=28.4226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.221 g/mol
• logS: -0.7518
• SlogP: -0.7734
• Reactive groups: 0

Topological Properties

• Globularity: 0.106064
• Sterimol/B1: 2.92474
• Sterimol/B2: 3.30214
• Sterimol/B3: 3.59149
• Sterimol/B4: 4.24939
• Sterimol/L: 11.7712

Surface and Volume Properties

• Accessible surface: 377.205
• Positive charged surface: 317.42
• Negative charged surface: 59.7845
• Volume: 170.625
• Hydrophobic surface: 289.648
• Hydrophilic surface: 87.557

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1