APOLLO-ZINC01631220

MMsINC code: MMs00049632

• Type: Neutral
• Formula: C₉H₁₉NO
• SMILES: O=C(CCN(CC)CC)CC
• InChI: InChI=1/C9H19NO/c1-4-9(11)7-8-10(5-2)6-3/h4-8H2,1-3H3

Potential Energy
Epot(MMFF94)=12.5537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.257 g/mol
• logS: -0.56525
• SlogP: 1.6974
• Reactive groups: 1

Topological Properties

• Globularity: 0.0750485
• Sterimol/B1: 2.86175
• Sterimol/B2: 3.18673
• Sterimol/B3: 4.07181
• Sterimol/B4: 4.72998
• Sterimol/L: 12.4382

Surface and Volume Properties

• Accessible surface: 404.744
• Positive charged surface: 307.758
• Negative charged surface: 96.986
• Volume: 185.5
• Hydrophobic surface: 310.161
• Hydrophilic surface: 94.583

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