MICROSOURCE-ZINC03978184

MMsINC code: MMs02188820

• Type: Neutral
• Formula: C₂₉H₃₄O₈
• SMILES: O1C(C2(C(CC1=O)=C1C(CC2)C2(C)C(CC(OC)=O)C(C)(C)C(OC(=O)C)=C(C1)C2=O)C)c1ccoc1
• InChI: InChI=1/C29H34O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,19,21,25H,7,9,11-13H2,1-6H3/t19-,21+,25+,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=294.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.583 g/mol
• logS: -4.52762
• SlogP: 5.0914
• Reactive groups: 1

Topological Properties

• Globularity: 0.203161
• Sterimol/B1: 2.80679
• Sterimol/B2: 3.29528
• Sterimol/B3: 6.42363
• Sterimol/B4: 8.49994
• Sterimol/L: 17.0089

Surface and Volume Properties

• Accessible surface: 678.001
• Positive charged surface: 412.637
• Negative charged surface: 265.365
• Volume: 464.125
• Hydrophobic surface: 484.604
• Hydrophilic surface: 193.397

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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