PUBCHEM-ZINC05940363

MMsINC code: MMs03453890

• Type: Neutral
• Formula: C₁₂H₁₅N₂O₇P
• SMILES: P(OCC1OC(n2c3c(nc2)cccc3)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=12.1556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.233 g/mol
• logS: -1.05076
• SlogP: -1.2099
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782848
• Sterimol/B1: 3.24472
• Sterimol/B2: 3.40737
• Sterimol/B3: 3.64053
• Sterimol/B4: 5.90604
• Sterimol/L: 15.6808

Surface and Volume Properties

• Accessible surface: 531.387
• Positive charged surface: 317.829
• Negative charged surface: 213.557
• Volume: 264.25
• Hydrophobic surface: 265.893
• Hydrophilic surface: 265.494

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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