PUBCHEM-ZINC02000414

MMsINC code: MMs02842718

• Type: Neutral
• Formula: C₉H₁₉NO₂
• SMILES: O(C(=O)CCCN(CC)CC)C
• InChI: InChI=1/C9H19NO2/c1-4-10(5-2)8-6-7-9(11)12-3/h4-8H2,1-3H3

Potential Energy
Epot(MMFF94)=15.9793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.256 g/mol
• logS: -0.63471
• SlogP: 1.2814
• Reactive groups: 1

Topological Properties

• Globularity: 0.0659926
• Sterimol/B1: 2.09769
• Sterimol/B2: 2.54042
• Sterimol/B3: 3.78593
• Sterimol/B4: 6.65068
• Sterimol/L: 13.3851

Surface and Volume Properties

• Accessible surface: 425.402
• Positive charged surface: 339.436
• Negative charged surface: 85.9669
• Volume: 195
• Hydrophobic surface: 335.697
• Hydrophilic surface: 89.705

Pharmacophoric Properties

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