PUBCHEM-ZINC05599113

MMsINC code: MMs03319107

• Type: Ionized
• Formula: C₇H₁₄NO+
• SMILES: O=C1CC[NH+](C)C1CC
• InChI: InChI=1/C7H13NO/c1-3-6-7(9)4-5-8(6)2/h6H,3-5H2,1-2H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=20.0416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.195 g/mol
• logS: -0.35513
• SlogP: -0.7475
• Reactive groups: 0

Topological Properties

• Globularity: 0.197017
• Sterimol/B1: 2.54259
• Sterimol/B2: 3.28142
• Sterimol/B3: 4.15315
• Sterimol/B4: 4.45225
• Sterimol/L: 9.51997

Surface and Volume Properties

• Accessible surface: 320.439
• Positive charged surface: 250.153
• Negative charged surface: 70.2863
• Volume: 143.625
• Hydrophobic surface: 221.105
• Hydrophilic surface: 99.334

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