INDOFINE-ZINC04349565

MMsINC code: MMs02092047

• Type: Neutral
• Formula: C₂₈H₃₂O₁₅
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c2c(OC(=CC2=O)c2cc(O)c(OC)cc2)c1
• InChI: InChI=1/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21+,22-,23+,24-,25-,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=230.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.549 g/mol
• logS: -3.52438
• SlogP: -1.2469
• Reactive groups: 1

Topological Properties

• Globularity: 0.0843857
• Sterimol/B1: 2.47928
• Sterimol/B2: 4.87767
• Sterimol/B3: 5.50256
• Sterimol/B4: 9.7019
• Sterimol/L: 23.8781

Surface and Volume Properties

• Accessible surface: 871.139
• Positive charged surface: 624.254
• Negative charged surface: 246.885
• Volume: 514.5
• Hydrophobic surface: 481.425
• Hydrophilic surface: 389.714

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• 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