OTAVA-ZINC06142350

MMsINC code: MMs02605306

• Type: Neutral
• Formula: C₂₉H₃₂O₁₂
• SMILES: O1C(CO)(C)C(O)(C)C(O)(C)C(O)(C)C1(Oc1cc2OC(C(O)=O)=C(C(=O)c2cc1)c1cc2OCCOc2cc1)C
• InChI: InChI=1/C29H32O12/c1-25(14-30)26(2,34)27(3,35)28(4,36)29(5,41-25)40-16-7-8-17-19(13-16)39-23(24(32)33)21(22(17)31)15-6-9-18-20(12-15)38-11-10-37-18/h6-9,12-13,30,34-36H,10-11,14H2,1-5H3,(H,32,33)/t25-,26+,27-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=312.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.563 g/mol
• logS: -6.02723
• SlogP: 1.658
• Reactive groups: 1

Topological Properties

• Globularity: 0.0794528
• Sterimol/B1: 4.04099
• Sterimol/B2: 4.15603
• Sterimol/B3: 5.30855
• Sterimol/B4: 5.85934
• Sterimol/L: 21.29

Surface and Volume Properties

• Accessible surface: 769.581
• Positive charged surface: 528.217
• Negative charged surface: 241.365
• Volume: 491.75
• Hydrophobic surface: 455.538
• Hydrophilic surface: 314.043

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0