ACROSORGANICS-ZINC01641409

MMsINC code: MMs00010115

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH3+]C1CCCCC1C
• InChI: InChI=1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/p+1/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=6.30345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.93042
• SlogP: 0.807
• Reactive groups: 0

Topological Properties

• Globularity: 0.316653
• Sterimol/B1: 3.07987
• Sterimol/B2: 3.16798
• Sterimol/B3: 3.37607
• Sterimol/B4: 4.43424
• Sterimol/L: 8.9251

Surface and Volume Properties

• Accessible surface: 308.877
• Positive charged surface: 265.252
• Negative charged surface: 43.6247
• Volume: 139.5
• Hydrophobic surface: 240.105
• Hydrophilic surface: 68.772

Pharmacophoric Properties

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