IFLAB-ZINC04262856

MMsINC code: MMs02031478

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-3-8(5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=109.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.304 g/mol
• logS: -1.97001
• SlogP: -1.0827
• Reactive groups: 0

Topological Properties

• Globularity: 0.121531
• Sterimol/B1: 2.11224
• Sterimol/B2: 3.26779
• Sterimol/B3: 3.68516
• Sterimol/B4: 10.7173
• Sterimol/L: 14.0073

Surface and Volume Properties

• Accessible surface: 549.011
• Positive charged surface: 327.888
• Negative charged surface: 221.123
• Volume: 288.25
• Hydrophobic surface: 305.416
• Hydrophilic surface: 243.595

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