NCID-ZINC03870254

MMsINC code: MMs02381325

• Type: Neutral
• Formula: C₁₀H₁₅N₂O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-49.3029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.21 g/mol
• logS: -0.08049
• SlogP: -2.043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959146
• Sterimol/B1: 2.17646
• Sterimol/B2: 2.92687
• Sterimol/B3: 4.02101
• Sterimol/B4: 8.34211
• Sterimol/L: 13.3289

Surface and Volume Properties

• Accessible surface: 510.214
• Positive charged surface: 306.093
• Negative charged surface: 204.121
• Volume: 250.625
• Hydrophobic surface: 192.791
• Hydrophilic surface: 317.423

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