INDOFINE-ZINC04349400

MMsINC code: MMs02092002

• Type: Neutral
• Formula: C₂₈H₃₂O₁₆
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O)cc1
• InChI: InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21-,22-,23+,24+,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=228.57 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.548 g/mol
• logS: -3.19846
• SlogP: -1.5758
• Reactive groups: 1

Topological Properties

• Globularity: 0.184791
• Sterimol/B1: 4.72594
• Sterimol/B2: 5.3635
• Sterimol/B3: 6.81828
• Sterimol/B4: 10.423
• Sterimol/L: 18.2411

Surface and Volume Properties

• Accessible surface: 849.497
• Positive charged surface: 615.641
• Negative charged surface: 233.856
• Volume: 518.5
• Hydrophobic surface: 448.384
• Hydrophilic surface: 401.113

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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