CHEMBLOCK-ZINC04343759

MMsINC code: MMs00548243

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC1CC(C[NH+](C1)C)C
• InChI: InChI=1/C7H15NO/c1-6-3-7(9)5-8(2)4-6/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=25.2685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.01565
• SlogP: -1.0982
• Reactive groups: 0

Topological Properties

• Globularity: 0.170195
• Sterimol/B1: 2.50263
• Sterimol/B2: 2.7208
• Sterimol/B3: 3.02251
• Sterimol/B4: 6.24231
• Sterimol/L: 9.67581

Surface and Volume Properties

• Accessible surface: 328.86
• Positive charged surface: 285.737
• Negative charged surface: 43.123
• Volume: 148
• Hydrophobic surface: 221.34
• Hydrophilic surface: 107.52

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