PUBCHEM-ZINC06504933

MMsINC code: MMs03774011

• Type: Neutral
• Formula: C₁₂H₁₉N₂O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)C(OC)C1C)(O)(O)=O
• InChI: InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8+,9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=-33.3164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.264 g/mol
• logS: -0.62744
• SlogP: -1.1429
• Reactive groups: 0

Topological Properties

• Globularity: 0.166999
• Sterimol/B1: 2.32019
• Sterimol/B2: 2.41253
• Sterimol/B3: 5.44593
• Sterimol/B4: 8.28285
• Sterimol/L: 14.3046

Surface and Volume Properties

• Accessible surface: 555.678
• Positive charged surface: 353.859
• Negative charged surface: 201.819
• Volume: 287.25
• Hydrophobic surface: 267.594
• Hydrophilic surface: 288.084

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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