PUBCHEM-ZINC02163742

MMsINC code: MMs02878200

• Type: Neutral
• Formula: C₇H₁₇NO
• SMILES: OCCNCC(CC)C
• InChI: InChI=1/C7H17NO/c1-3-7(2)6-8-4-5-9/h7-9H,3-6H2,1-2H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=16.0615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.219 g/mol
• logS: -0.40091
• SlogP: 0.6144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805737
• Sterimol/B1: 2.57165
• Sterimol/B2: 3.24433
• Sterimol/B3: 3.34781
• Sterimol/B4: 3.49924
• Sterimol/L: 12.1468

Surface and Volume Properties

• Accessible surface: 363.112
• Positive charged surface: 298.024
• Negative charged surface: 65.0882
• Volume: 156.125
• Hydrophobic surface: 258.958
• Hydrophilic surface: 104.154

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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