NCID-ZINC03870488

MMsINC code: MMs02381347

• Type: Neutral
• Formula: C₉H₁₃N₂O₁₀P
• SMILES: P(OCC1OC(N2C(=O)CC(=O)NC2=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-7.98083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.181 g/mol
• logS: 0.34411
• SlogP: -4.0593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904128
• Sterimol/B1: 2.37344
• Sterimol/B2: 2.8409
• Sterimol/B3: 3.99042
• Sterimol/B4: 7.65186
• Sterimol/L: 13.3135

Surface and Volume Properties

• Accessible surface: 495.865
• Positive charged surface: 306.951
• Negative charged surface: 188.914
• Volume: 241.875
• Hydrophobic surface: 129.908
• Hydrophilic surface: 365.957

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 0