ACROSORGANICS-ZINC00155331

MMsINC code: MMs00005136

• Type: Ionized
• Formula: C₉H₁₈NO₂+
• SMILES: O(C(=O)C[NH+]1CCCCC1)CC
• InChI: InChI=1/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=16.7285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: -0.95357
• SlogP: -0.3817
• Reactive groups: 1

Topological Properties

• Globularity: 0.0678427
• Sterimol/B1: 2.84564
• Sterimol/B2: 3.37526
• Sterimol/B3: 3.72219
• Sterimol/B4: 3.94029
• Sterimol/L: 13.6292

Surface and Volume Properties

• Accessible surface: 406.26
• Positive charged surface: 334.385
• Negative charged surface: 71.8748
• Volume: 185.625
• Hydrophobic surface: 325.632
• Hydrophilic surface: 80.628

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