PUBCHEM-ZINC04672738

MMsINC code: MMs03151651

• Type: Neutral
• Formula: C₈H₁₈NO₂P
• SMILES: P(O)(=O)(CN1CCCCCC1)C
• InChI: InChI=1/C8H18NO2P/c1-12(10,11)8-9-6-4-2-3-5-7-9/h2-8H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=49.7225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.211 g/mol
• logS: 0.42905
• SlogP: 0.6499
• Reactive groups: 0

Topological Properties

• Globularity: 0.167812
• Sterimol/B1: 3.28522
• Sterimol/B2: 3.77663
• Sterimol/B3: 3.8364
• Sterimol/B4: 3.91358
• Sterimol/L: 11.8362

Surface and Volume Properties

• Accessible surface: 389.894
• Positive charged surface: 290.656
• Negative charged surface: 99.2379
• Volume: 189.375
• Hydrophobic surface: 300.138
• Hydrophilic surface: 89.756

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1