NCID-ZINC05023960

MMsINC code: MMs02429478

• Type: Neutral
• Formula: C₂₉H₄₄O₄
• SMILES: O1C(C(O)C(C)C2CCC3C4C(CCC23C)C2(C(CC(O)CC2)=CC4)C)C(=CC1=O)C(C)C
• InChI: InChI=1/C29H44O4/c1-16(2)21-15-25(31)33-27(21)26(32)17(3)22-8-9-23-20-7-6-18-14-19(30)10-12-28(18,4)24(20)11-13-29(22,23)5/h6,15-17,19-20,22-24,26-27,30,32H,7-14H2,1-5H3/t17-,19-,20+,22-,23-,24+,26-,27-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=209.883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.667 g/mol
• logS: -8.08752
• SlogP: 5.4311
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941233
• Sterimol/B1: 2.46782
• Sterimol/B2: 3.41516
• Sterimol/B3: 6.80195
• Sterimol/B4: 6.9421
• Sterimol/L: 19.419

Surface and Volume Properties

• Accessible surface: 698.468
• Positive charged surface: 478.42
• Negative charged surface: 220.049
• Volume: 465.25
• Hydrophobic surface: 473.653
• Hydrophilic surface: 224.815

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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