PUBCHEM-ZINC02015772

MMsINC code: MMs02852062

• Type: Ionized
• Formula: C₇H₁₄NO₂+
• SMILES: O(C(=O)C[NH+]1CCCC1)C
• InChI: InChI=1/C7H13NO2/c1-10-7(9)6-8-4-2-3-5-8/h2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=23.8572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.194 g/mol
• logS: -0.42459
• SlogP: -1.1619
• Reactive groups: 1

Topological Properties

• Globularity: 0.087174
• Sterimol/B1: 2.79928
• Sterimol/B2: 3.0072
• Sterimol/B3: 3.19235
• Sterimol/B4: 3.70668
• Sterimol/L: 11.8589

Surface and Volume Properties

• Accessible surface: 347.582
• Positive charged surface: 298.374
• Negative charged surface: 49.2076
• Volume: 151.375
• Hydrophobic surface: 279.377
• Hydrophilic surface: 68.205

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