PUBCHEM-ZINC05831335

MMsINC code: MMs03405782

• Type: Neutral
• Formula: C₁₀H₁₇NO
• SMILES: O=C(CNCC=1CCCCC=1)C
• InChI: InChI=1/C10H17NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h5,11H,2-4,6-8H2,1H3

Potential Energy
Epot(MMFF94)=21.9744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.252 g/mol
• logS: -1.46817
• SlogP: 1.6654
• Reactive groups: 1

Topological Properties

• Globularity: 0.0831298
• Sterimol/B1: 3.05997
• Sterimol/B2: 3.56469
• Sterimol/B3: 3.7612
• Sterimol/B4: 3.77597
• Sterimol/L: 13.3201

Surface and Volume Properties

• Accessible surface: 409.911
• Positive charged surface: 303.96
• Negative charged surface: 105.951
• Volume: 186.125
• Hydrophobic surface: 335.027
• Hydrophilic surface: 74.884

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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