NCID-ZINC05438884

MMsINC code: MMs02462602

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: OC1CC(CC1N)CO
• InChI: InChI=1/C6H13NO2/c7-5-1-4(3-8)2-6(5)9/h4-6,8-9H,1-3,7H2/t4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=31.3563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.49447
• SlogP: -0.9231
• Reactive groups: 0

Topological Properties

• Globularity: 0.170777
• Sterimol/B1: 2.39148
• Sterimol/B2: 2.5932
• Sterimol/B3: 3.38732
• Sterimol/B4: 4.86213
• Sterimol/L: 10.1041

Surface and Volume Properties

• Accessible surface: 316.95
• Positive charged surface: 263.317
• Negative charged surface: 53.6333
• Volume: 133.25
• Hydrophobic surface: 164.92
• Hydrophilic surface: 152.03

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1