ACROSORGANICS-ZINC02123545

MMsINC code: MMs00012832

• Type: Neutral
• Formula: C₉H₁₃N₂O₉P
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=-32.5178 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: 0.108642
• Sterimol/B1: 2.59411
• Sterimol/B2: 3.46044
• Sterimol/B3: 3.95698
• Sterimol/B4: 6.75273
• Sterimol/L: 13.8363

Surface and Volume Properties

• Accessible surface: 497.147
• Positive charged surface: 284.022
• Negative charged surface: 213.125
• Volume: 238.5
• Hydrophobic surface: 147.603
• Hydrophilic surface: 349.544

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