PUBCHEM-ZINC03875250

MMsINC code: MMs03082885

• Type: Neutral
• Formula: C₉H₁₃N₂O₉P
• SMILES: P(OC1C(O)C(OC1N1C=CC(=O)NC1=O)CO)(O)(O)=O
• InChI: InChI=1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-40.4784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.182 g/mol
• logS: 0.34077
• SlogP: -3.4623
• Reactive groups: 0

Topological Properties

• Globularity: 0.185728
• Sterimol/B1: 2.30845
• Sterimol/B2: 2.44462
• Sterimol/B3: 5.23893
• Sterimol/B4: 8.37442
• Sterimol/L: 12.2697

Surface and Volume Properties

• Accessible surface: 484.328
• Positive charged surface: 279.509
• Negative charged surface: 204.818
• Volume: 240
• Hydrophobic surface: 140.699
• Hydrophilic surface: 343.629

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1