CHEMDIV-ZINC05180007

MMsINC code: MMs00993991

• Type: Neutral
• Formula: C₁₀H₁₉NO₂
• SMILES: O(C(=O)CC1(N)CCCCC1)CC
• InChI: InChI=1/C10H19NO2/c1-2-13-9(12)8-10(11)6-4-3-5-7-10/h2-8,11H2,1H3

Potential Energy
Epot(MMFF94)=22.2258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.267 g/mol
• logS: -1.37034
• SlogP: 1.6012
• Reactive groups: 1

Topological Properties

• Globularity: 0.0903223
• Sterimol/B1: 2.7159
• Sterimol/B2: 3.75275
• Sterimol/B3: 3.86994
• Sterimol/B4: 4.11425
• Sterimol/L: 13.4945

Surface and Volume Properties

• Accessible surface: 407.741
• Positive charged surface: 321.661
• Negative charged surface: 86.0799
• Volume: 196.5
• Hydrophobic surface: 323.391
• Hydrophilic surface: 84.35

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