MICROSOURCE-ZINC03978446

MMsINC code: MMs02189107

• Type: Neutral
• Formula: C₂₉H₂₄O₁₂
• SMILES: O1c2c(CC(O)C1C=1C=C(O)C(=O)c3c(C=1)c(cc(O)c3O)C1Oc3c(CC1O)c(O)cc(O)c3)c(O)cc(O)c2
• InChI: InChI=1/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=223.335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.499 g/mol
• logS: -3.96146
• SlogP: 2.43894
• Reactive groups: 1

Topological Properties

• Globularity: 0.124823
• Sterimol/B1: 4.09007
• Sterimol/B2: 4.71493
• Sterimol/B3: 6.23738
• Sterimol/B4: 8.05123
• Sterimol/L: 17.0367

Surface and Volume Properties

• Accessible surface: 796.918
• Positive charged surface: 524.663
• Negative charged surface: 272.256
• Volume: 468.625
• Hydrophobic surface: 369.104
• Hydrophilic surface: 427.814

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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