OTAVA-ZINC06142351

MMsINC code: MMs02605308

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=292.126 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: 0.0543547
• Sterimol/B1: 2.75202
• Sterimol/B2: 3.27949
• Sterimol/B3: 5.3314
• Sterimol/B4: 7.4731
• Sterimol/L: 21.7935

Surface and Volume Properties

• Accessible surface: 784.893
• Positive charged surface: 530.277
• Negative charged surface: 254.616
• Volume: 495.875
• Hydrophobic surface: 468.233
• Hydrophilic surface: 316.66

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