PUBCHEM-ZINC03619367

MMsINC code: MMs03023762

• Type: Ionized
• Formula: C₁₀H₂₀NO₂+
• SMILES: O(C(=O)CCC[NH+]1CCCC1)CC
• InChI: InChI=1/C10H19NO2/c1-2-13-10(12)6-5-9-11-7-3-4-8-11/h2-9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.42062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.275 g/mol
• logS: -0.83549
• SlogP: 0.0084
• Reactive groups: 1

Topological Properties

• Globularity: 0.0437873
• Sterimol/B1: 2.79461
• Sterimol/B2: 3.1326
• Sterimol/B3: 3.27716
• Sterimol/B4: 3.5936
• Sterimol/L: 15.6801

Surface and Volume Properties

• Accessible surface: 448.248
• Positive charged surface: 370.112
• Negative charged surface: 78.136
• Volume: 203.75
• Hydrophobic surface: 358.575
• Hydrophilic surface: 89.673

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