PUBCHEM-ZINC03869889

MMsINC code: MMs03079021

• Type: Neutral
• Formula: C₉H₁₃N₂O₈P
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-51.9833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.183 g/mol
• logS: -0.06354
• SlogP: -2.4331
• Reactive groups: 0

Topological Properties

• Globularity: 0.0879654
• Sterimol/B1: 2.41397
• Sterimol/B2: 2.94757
• Sterimol/B3: 3.94465
• Sterimol/B4: 7.42586
• Sterimol/L: 13.2555

Surface and Volume Properties

• Accessible surface: 481.017
• Positive charged surface: 275.815
• Negative charged surface: 205.202
• Volume: 233.25
• Hydrophobic surface: 158.825
• Hydrophilic surface: 322.192

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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