NCID-ZINC05810905

MMsINC code: MMs02500399

• Type: Neutral
• Formula: C₃₀H₂₀O₁₂
• SMILES: Oc1c(cc(cc1C(O)=O)\C(=C/1\C=C(C(O)=O)C(=O)C=C\1)\c1cc(C(O)=O)c(O)cc1)Cc1cc(C(O)=O)c(O)cc1
• InChI: InChI=1/C30H20O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-6,8-12,31-32,34H,7H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b25-15-

Potential Energy
Epot(MMFF94)=160.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.478 g/mol
• logS: -6.08733
• SlogP: 3.25786
• Reactive groups: 1

Topological Properties

• Globularity: 0.391635
• Sterimol/B1: 5.3123
• Sterimol/B2: 6.28175
• Sterimol/B3: 7.1205
• Sterimol/B4: 8.4098
• Sterimol/L: 15.8311

Surface and Volume Properties

• Accessible surface: 811.563
• Positive charged surface: 462.612
• Negative charged surface: 346.116
• Volume: 481.25
• Hydrophobic surface: 305.828
• Hydrophilic surface: 505.735

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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