PUBCHEM-ZINC04557188

MMsINC code: MMs03133833

• Type: Neutral
• Formula: C₁₈H₂₅NO₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14+,15+,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=187.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.392 g/mol
• logS: -1.29477
• SlogP: -3.4023
• Reactive groups: 0

Topological Properties

• Globularity: 0.102041
• Sterimol/B1: 3.20894
• Sterimol/B2: 3.65959
• Sterimol/B3: 5.52425
• Sterimol/B4: 6.09244
• Sterimol/L: 18.5062

Surface and Volume Properties

• Accessible surface: 680.899
• Positive charged surface: 463.014
• Negative charged surface: 217.885
• Volume: 378.875
• Hydrophobic surface: 322.932
• Hydrophilic surface: 357.967

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0