INDOFINE-ZINC04349659

MMsINC code: MMs02092069

• Type: Neutral
• Formula: C₂₇H₃₀O₁₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(O)c2c(OC(=CC2=O)c2ccc(O)cc2)cc1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C27H30O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-6,15-16,18-19,21-24,26-30,32-38H,7-8H2/t15-,16-,18+,19+,21+,22-,23+,24+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=256.259 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: 0.10395
• Sterimol/B1: 3.932
• Sterimol/B2: 5.18557
• Sterimol/B3: 5.20224
• Sterimol/B4: 9.33448
• Sterimol/L: 18.9316

Surface and Volume Properties

• Accessible surface: 815.551
• Positive charged surface: 589.233
• Negative charged surface: 226.318
• Volume: 498.5
• Hydrophobic surface: 388.161
• Hydrophilic surface: 427.39

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