NCID-ZINC01634007

MMsINC code: MMs02278064

• Type: Ionized
• Formula: C₉H₁₈NO₃+
• SMILES: O1CC[NH+](CC1)CCCC(OC)=O
• InChI: InChI=1/C9H17NO3/c1-12-9(11)3-2-4-10-5-7-13-8-6-10/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=36.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.247 g/mol
• logS: -0.24738
• SlogP: -1.1453
• Reactive groups: 1

Topological Properties

• Globularity: 0.0538461
• Sterimol/B1: 2.90188
• Sterimol/B2: 3.34122
• Sterimol/B3: 3.73307
• Sterimol/B4: 3.81578
• Sterimol/L: 14.433

Surface and Volume Properties

• Accessible surface: 423.778
• Positive charged surface: 370.204
• Negative charged surface: 53.5742
• Volume: 196
• Hydrophobic surface: 340.559
• Hydrophilic surface: 83.219

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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