INDOFINE-ZINC04349495

MMsINC code: MMs02092027

• Type: Neutral
• Formula: C₂₇H₃₀O₁₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1O)C=1Oc2c(C(=O)C=1)c(O)cc(OC1OC(CO)C(O)C(O)C1O)c2
• InChI: InChI=1/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20+,21+,22+,23+,24+,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=244.042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.521 g/mol
• logS: -2.64945
• SlogP: -2.9286
• Reactive groups: 1

Topological Properties

• Globularity: 0.0977415
• Sterimol/B1: 3.27439
• Sterimol/B2: 4.30226
• Sterimol/B3: 4.89646
• Sterimol/B4: 9.91095
• Sterimol/L: 17.7668

Surface and Volume Properties

• Accessible surface: 860.031
• Positive charged surface: 630.344
• Negative charged surface: 229.686
• Volume: 500.875
• Hydrophobic surface: 401.916
• Hydrophilic surface: 458.115

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• 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: 3
• Oprea's lead like rule: 0