PUBCHEM-ZINC04556836

MMsINC code: MMs03133656

• Type: Neutral
• Formula: C₁₈H₂₁NO₁₁S
• SMILES: S(OCC1OC(Oc2cc3OC(=O)C=C(c3cc2)C)C(NC(=O)C)C(O)C1O)(O)(=O)=O
• InChI: InChI=1/C18H21NO11S/c1-8-5-14(21)29-12-6-10(3-4-11(8)12)28-18-15(19-9(2)20)17(23)16(22)13(30-18)7-27-31(24,25)26/h3-6,13,15-18,22-23H,7H2,1-2H3,(H,19,20)(H,24,25,26)/t13-,15+,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=107.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.428 g/mol
• logS: -3.37395
• SlogP: -1.4072
• Reactive groups: 0

Topological Properties

• Globularity: 0.146991
• Sterimol/B1: 2.3748
• Sterimol/B2: 4.44737
• Sterimol/B3: 6.10548
• Sterimol/B4: 7.54039
• Sterimol/L: 16.8227

Surface and Volume Properties

• Accessible surface: 661.825
• Positive charged surface: 384.611
• Negative charged surface: 277.214
• Volume: 367.875
• Hydrophobic surface: 359.361
• Hydrophilic surface: 302.464

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0