NCID-ZINC01698749

MMsINC code: MMs02329044

• Type: Ionized
• Formula: C₇H₁₄NO+
• SMILES: OC1CC2[NH2+]C(C1)CC2
• InChI: InChI=1/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/p+1/t5-,6+,7+

Potential Energy
Epot(MMFF94)=17.8921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.195 g/mol
• logS: -0.23531
• SlogP: -0.7645
• Reactive groups: 0

Topological Properties

• Globularity: 0.630481
• Sterimol/B1: 2.40955
• Sterimol/B2: 3.25185
• Sterimol/B3: 3.84035
• Sterimol/B4: 4.51932
• Sterimol/L: 7.93366

Surface and Volume Properties

• Accessible surface: 303.946
• Positive charged surface: 258.454
• Negative charged surface: 45.4922
• Volume: 135.625
• Hydrophobic surface: 225.82
• Hydrophilic surface: 78.126

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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