MICROSOURCE-ZINC03978478

MMsINC code: MMs02189147

• Type: Neutral
• Formula: C₂₉H₂₂O₁₅
• SMILES: O1c2c(CC(OC(=O)c3cc(O)c(O)c(O)c3)C1c1cc(O)c(O)c(O)c1)c(OC(=O)c1cc(O)c(O)c(O)c1)cc(O)c2
• InChI: InChI=1/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1

Potential Energy
Epot(MMFF94)=190.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.48 g/mol
• logS: -4.05766
• SlogP: 2.95907
• Reactive groups: 0

Topological Properties

• Globularity: 0.234591
• Sterimol/B1: 2.7498
• Sterimol/B2: 3.73765
• Sterimol/B3: 8.93279
• Sterimol/B4: 11.1077
• Sterimol/L: 18.4157

Surface and Volume Properties

• Accessible surface: 877.596
• Positive charged surface: 539.413
• Negative charged surface: 338.182
• Volume: 495.5
• Hydrophobic surface: 340.617
• Hydrophilic surface: 536.979

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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