NCID-ZINC01666592

MMsINC code: MMs02302780

• Type: Ionized
• Formula: C₉H₁₈NO₂+
• SMILES: O(C(=O)C=C)CC[NH+](CC)CC
• InChI: InChI=1/C9H17NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4H,1,5-8H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=21.061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: -1.02286
• SlogP: -0.3597
• Reactive groups: 0

Topological Properties

• Globularity: 0.147556
• Sterimol/B1: 2.31059
• Sterimol/B2: 2.47108
• Sterimol/B3: 4.69865
• Sterimol/B4: 5.76497
• Sterimol/L: 12.0149

Surface and Volume Properties

• Accessible surface: 417.968
• Positive charged surface: 293.85
• Negative charged surface: 124.118
• Volume: 196
• Hydrophobic surface: 280.196
• Hydrophilic surface: 137.772

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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