INDOFINE-ZINC04252683

MMsINC code: MMs02091887

• Type: Neutral
• Formula: C₂₈H₃₆O₁₅
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c(C(=O)CCc2cc(O)c(OC)cc2)c(O)c1
• InChI: InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19-,21-,22+,23+,24+,25+,26+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=243.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.581 g/mol
• logS: -2.01502
• SlogP: -1.34203
• Reactive groups: 0

Topological Properties

• Globularity: 0.111288
• Sterimol/B1: 2.51417
• Sterimol/B2: 3.71666
• Sterimol/B3: 6.96876
• Sterimol/B4: 8.92334
• Sterimol/L: 19.4555

Surface and Volume Properties

• Accessible surface: 875.558
• Positive charged surface: 632.042
• Negative charged surface: 243.516
• Volume: 524.375
• Hydrophobic surface: 452.253
• Hydrophilic surface: 423.305

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