NCID-ZINC01605230

MMsINC code: MMs02257494

• Type: Ionized
• Formula: C₇H₁₄NO₂+
• SMILES: O(C(=O)C1CCC[NH2+]C1)C
• InChI: InChI=1/C7H13NO2/c1-10-7(9)6-3-2-4-8-5-6/h6,8H,2-5H2,1H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=2.48777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.194 g/mol
• logS: -0.05012
• SlogP: -0.8672
• Reactive groups: 0

Topological Properties

• Globularity: 0.103085
• Sterimol/B1: 2.7639
• Sterimol/B2: 3.04343
• Sterimol/B3: 3.40675
• Sterimol/B4: 3.91721
• Sterimol/L: 11.0798

Surface and Volume Properties

• Accessible surface: 342.337
• Positive charged surface: 301.874
• Negative charged surface: 40.4624
• Volume: 149.75
• Hydrophobic surface: 253.991
• Hydrophilic surface: 88.346

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