NCID-ZINC01555365

MMsINC code: MMs02219084

• Type: Ionized
• Formula: C₈H₁₈NO₂+
• SMILES: O(C(=O)CCCCC[NH3+])CC
• InChI: InChI=1/C8H17NO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7,9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-0.970879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.237 g/mol
• logS: -0.48012
• SlogP: 0.3518
• Reactive groups: 1

Topological Properties

• Globularity: 0.0287185
• Sterimol/B1: 2.22659
• Sterimol/B2: 2.38158
• Sterimol/B3: 2.38397
• Sterimol/B4: 3.95821
• Sterimol/L: 15.5865

Surface and Volume Properties

• Accessible surface: 422.572
• Positive charged surface: 353.833
• Negative charged surface: 68.739
• Volume: 176.5
• Hydrophobic surface: 276.247
• Hydrophilic surface: 146.325

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