NCID-ZINC05707341

MMsINC code: MMs02488193

• Type: Neutral
• Formula: C₃₀H₂₈O₁₂
• SMILES: O1C(COC(=O)\C=C/c2ccc(O)cc2)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(CC2=O)c2ccc(O)cc2)c1
• InChI: InChI=1/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3-/t22-,24-,27-,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=203.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.542 g/mol
• logS: -4.74984
• SlogP: 2.0484
• Reactive groups: 0

Topological Properties

• Globularity: 0.123282
• Sterimol/B1: 3.15276
• Sterimol/B2: 3.93137
• Sterimol/B3: 6.31034
• Sterimol/B4: 10.6235
• Sterimol/L: 21.0184

Surface and Volume Properties

• Accessible surface: 858.087
• Positive charged surface: 546.737
• Negative charged surface: 311.35
• Volume: 501.75
• Hydrophobic surface: 541.745
• Hydrophilic surface: 316.342

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0