PUBCHEM-ZINC01999740

MMsINC code: MMs02842086

• Type: Ionized
• Formula: C₁₀H₂₂NO₂+
• SMILES: O(C(=O)CCC[NH+](CC)CC)CC
• InChI: InChI=1/C10H21NO2/c1-4-11(5-2)9-7-8-10(12)13-6-3/h4-9H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=6.77951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.291 g/mol
• logS: -0.93753
• SlogP: 0.2544
• Reactive groups: 1

Topological Properties

• Globularity: 0.0587999
• Sterimol/B1: 2.19113
• Sterimol/B2: 2.49853
• Sterimol/B3: 3.90983
• Sterimol/B4: 6.70923
• Sterimol/L: 14.6454

Surface and Volume Properties

• Accessible surface: 465.582
• Positive charged surface: 364.719
• Negative charged surface: 100.863
• Volume: 217.125
• Hydrophobic surface: 343.817
• Hydrophilic surface: 121.765

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