PUBCHEM-ZINC03875258

MMsINC code: MMs03082895

• Type: Neutral
• Formula: C₉H₁₅N₂O₁₅P₃
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
• InChI: InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-127.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.14 g/mol
• logS: 0.76561
• SlogP: -5.3687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733351
• Sterimol/B1: 2.61555
• Sterimol/B2: 3.39004
• Sterimol/B3: 5.04908
• Sterimol/B4: 7.81202
• Sterimol/L: 16.6709

Surface and Volume Properties

• Accessible surface: 660.323
• Positive charged surface: 346.093
• Negative charged surface: 314.23
• Volume: 324.875
• Hydrophobic surface: 138.332
• Hydrophilic surface: 521.991

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0