PUBCHEM-ZINC02004000

MMsINC code: MMs02845108

• Type: Ionized
• Formula: C₉H₁₈NO+
• SMILES: O=C1CC[NH+](CC1)C(C)(C)C
• InChI: InChI=1/C9H17NO/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=21.8213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.249 g/mol
• logS: -0.6897
• SlogP: 0.0327
• Reactive groups: 0

Topological Properties

• Globularity: 0.252318
• Sterimol/B1: 1.98929
• Sterimol/B2: 3.6512
• Sterimol/B3: 3.65272
• Sterimol/B4: 4.69903
• Sterimol/L: 10.4086

Surface and Volume Properties

• Accessible surface: 353.127
• Positive charged surface: 258.052
• Negative charged surface: 95.0751
• Volume: 177.5
• Hydrophobic surface: 253.49
• Hydrophilic surface: 99.637

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