VITASM-ZINC03096041

MMsINC code: MMs03951810

• Type: Ionized
• Formula: C₆H₁₅NO₂P-
• SMILES: P(=O)([O-])(CNCCCC)C
• InChI: InChI=1/C6H16NO2P/c1-3-4-5-7-6-10(2,8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=16.3901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.165 g/mol
• logS: 0.4002
• SlogP: -0.4684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767562
• Sterimol/B1: 2.70688
• Sterimol/B2: 3.04072
• Sterimol/B3: 3.56336
• Sterimol/B4: 3.7025
• Sterimol/L: 12.8358

Surface and Volume Properties

• Accessible surface: 378.813
• Positive charged surface: 257.386
• Negative charged surface: 121.427
• Volume: 164.625
• Hydrophobic surface: 257.024
• Hydrophilic surface: 121.789

Pharmacophoric Properties

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