NCID-ZINC03875126

MMsINC code: MMs02381737

• Type: Neutral
• Formula: C₁₀H₁₃N₂O₇P
• SMILES: P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(O)=O
• InChI: InChI=1/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=-19.8982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.195 g/mol
• logS: -0.77705
• SlogP: -0.9974
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811159
• Sterimol/B1: 2.95918
• Sterimol/B2: 3.27777
• Sterimol/B3: 4.15854
• Sterimol/B4: 4.8285
• Sterimol/L: 14.5476

Surface and Volume Properties

• Accessible surface: 466.715
• Positive charged surface: 276.493
• Negative charged surface: 190.223
• Volume: 233.125
• Hydrophobic surface: 229.068
• Hydrophilic surface: 237.647

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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