ACROSORGANICS-ZINC02516847

MMsINC code: MMs00013868

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC1CCCCC1C[NH3+]
• InChI: InChI=1/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/p+1/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=5.79858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.40067
• SlogP: -0.2206
• Reactive groups: 0

Topological Properties

• Globularity: 0.177867
• Sterimol/B1: 2.35901
• Sterimol/B2: 2.98268
• Sterimol/B3: 3.13414
• Sterimol/B4: 5.24266
• Sterimol/L: 9.98377

Surface and Volume Properties

• Accessible surface: 329.967
• Positive charged surface: 289.031
• Negative charged surface: 40.9362
• Volume: 145
• Hydrophobic surface: 220.792
• Hydrophilic surface: 109.175

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