ACROSORGANICS-ZINC01632621

MMsINC code: MMs00009988

• Type: Neutral
• Formula: C₉H₂₂N+
• SMILES: [NH+](CCC)(CCC)CCC
• InChI: InChI=1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=7.90163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.05098
• SlogP: 1.1013
• Reactive groups: 0

Topological Properties

• Globularity: 0.130939
• Sterimol/B1: 2.12494
• Sterimol/B2: 2.70542
• Sterimol/B3: 3.0859
• Sterimol/B4: 7.35775
• Sterimol/L: 12.1895

Surface and Volume Properties

• Accessible surface: 402.387
• Positive charged surface: 322.83
• Negative charged surface: 79.5572
• Volume: 186.125
• Hydrophobic surface: 315.587
• Hydrophilic surface: 86.8

Pharmacophoric Properties

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