IBS-ZINC02117350

MMsINC code: MMs01789101

• Type: Neutral
• Formula: C₃₄H₄₈O₈
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(O)(C(OC(=O)c1ccccc1)CCC(O)(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21-,23-,25-,26-,27+,28-,31+,32-,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=322.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.75 g/mol
• logS: -5.56421
• SlogP: 3.7187
• Reactive groups: 1

Topological Properties

• Globularity: 0.104552
• Sterimol/B1: 4.35818
• Sterimol/B2: 5.01002
• Sterimol/B3: 5.18847
• Sterimol/B4: 7.05845
• Sterimol/L: 19.2068

Surface and Volume Properties

• Accessible surface: 838.33
• Positive charged surface: 523.524
• Negative charged surface: 314.806
• Volume: 562
• Hydrophobic surface: 540.501
• Hydrophilic surface: 297.829

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0