ACROSORGANICS-ZINC02170256

MMsINC code: MMs00013180

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH2+](CC1CC1)CCC
• InChI: InChI=1/C7H15N/c1-2-5-8-6-7-3-4-7/h7-8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.92775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.49078
• SlogP: 0.3698
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787415
• Sterimol/B1: 2.66312
• Sterimol/B2: 3.06358
• Sterimol/B3: 3.27495
• Sterimol/B4: 3.32559
• Sterimol/L: 12.1907

Surface and Volume Properties

• Accessible surface: 353.048
• Positive charged surface: 281.842
• Negative charged surface: 71.2065
• Volume: 146.5
• Hydrophobic surface: 259.563
• Hydrophilic surface: 93.485

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