OAKWOOD-ZINC02006936

MMsINC code: MMs02543277

• Type: Tautomer
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(CCC)CCC
• InChI: InChI=1/C7H17N/c1-3-5-7(8)6-4-2/h7H,3-6,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=0.673147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.34591
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806102
• Sterimol/B1: 2.49311
• Sterimol/B2: 2.73313
• Sterimol/B3: 2.95554
• Sterimol/B4: 4.29535
• Sterimol/L: 12.3499

Surface and Volume Properties

• Accessible surface: 353.852
• Positive charged surface: 294.317
• Negative charged surface: 59.5344
• Volume: 151.625
• Hydrophobic surface: 256.332
• Hydrophilic surface: 97.52

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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