NCID-ZINC01530261

MMsINC code: MMs02218784

• Type: Neutral
• Formula: C₄H₁₂NO₃P
• SMILES: P(O)(O)(=O)CCN(C)C
• InChI: InChI=1/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)

Potential Energy
Epot(MMFF94)=-37.9772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.118 g/mol
• logS: 1.18109
• SlogP: -1.3445
• Reactive groups: 0

Topological Properties

• Globularity: 0.102029
• Sterimol/B1: 2.16055
• Sterimol/B2: 2.90027
• Sterimol/B3: 3.69606
• Sterimol/B4: 4.81522
• Sterimol/L: 10.8146

Surface and Volume Properties

• Accessible surface: 334.31
• Positive charged surface: 251.076
• Negative charged surface: 83.2342
• Volume: 136.625
• Hydrophobic surface: 194.793
• Hydrophilic surface: 139.517

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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