NANOSIN-ZINC04737576

MMsINC code: MMs02210017

• Type: Neutral
• Formula: C₁₂H₁₇N₂O₈P
• SMILES: P(OCc1nc(C)c(O)c(c1)\C=N\CCC(O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C12H17N2O8P/c1-7-11(16)8(5-13-3-2-10(15)12(17)18)4-9(14-7)6-22-23(19,20)21/h4-5,10,15-16H,2-3,6H2,1H3,(H,17,18)(H2,19,20,21)/b13-5+/t10-/m0/s1

Potential Energy
Epot(MMFF94)=-7.85076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.248 g/mol
• logS: 0.11435
• SlogP: -0.84438
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574697
• Sterimol/B1: 1.969
• Sterimol/B2: 3.61092
• Sterimol/B3: 3.91972
• Sterimol/B4: 9.96262
• Sterimol/L: 17.2035

Surface and Volume Properties

• Accessible surface: 599.201
• Positive charged surface: 391.185
• Negative charged surface: 208.017
• Volume: 287.625
• Hydrophobic surface: 252.77
• Hydrophilic surface: 346.431

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1