NANOSIN-ZINC04747310

MMsINC code: MMs02211213

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CC)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C15H20N2O8/c1-2-11(19)16-12-14(21)13(20)10(7-18)25-15(12)24-9-5-3-8(4-6-9)17(22)23/h3-6,10,12-15,18,20-21H,2,7H2,1H3,(H,16,19)/t10-,12+,13+,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=119.193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.331 g/mol
• logS: -2.17178
• SlogP: -0.6926
• Reactive groups: 0

Topological Properties

• Globularity: 0.108379
• Sterimol/B1: 2.28866
• Sterimol/B2: 3.02819
• Sterimol/B3: 4.40665
• Sterimol/B4: 8.56809
• Sterimol/L: 15.9602

Surface and Volume Properties

• Accessible surface: 583.559
• Positive charged surface: 369.157
• Negative charged surface: 214.402
• Volume: 304.625
• Hydrophobic surface: 335.389
• Hydrophilic surface: 248.17

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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