NCID-ZINC01683980

MMsINC code: MMs02317498

• Type: Ionized
• Formula: C₇H₁₄NO₂+
• SMILES: O(C(=O)CC)CC[NH+]1CC1
• InChI: InChI=1/C7H13NO2/c1-2-7(9)10-6-5-8-3-4-8/h2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=26.2858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.194 g/mol
• logS: -0.23018
• SlogP: -1.1619
• Reactive groups: 1

Topological Properties

• Globularity: 0.0731088
• Sterimol/B1: 2.68712
• Sterimol/B2: 3.0135
• Sterimol/B3: 3.16662
• Sterimol/B4: 4.26729
• Sterimol/L: 11.8641

Surface and Volume Properties

• Accessible surface: 366.498
• Positive charged surface: 314.441
• Negative charged surface: 52.0573
• Volume: 155.875
• Hydrophobic surface: 283.361
• Hydrophilic surface: 83.137

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