PUBCHEM-ZINC04831715

MMsINC code: MMs03177398

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: O1C=C(C=CC1=O)C1CC(O)C2C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C24H34O5/c1-23-8-7-15(25)9-14(23)4-5-16-21-18(26)10-17(13-3-6-20(28)29-12-13)24(21,2)11-19(27)22(16)23/h3,6,12,14-19,21-22,25-27H,4-5,7-11H2,1-2H3/t14-,15+,16-,17+,18+,19+,21-,22+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=204.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -4.52767
• SlogP: 2.9447
• Reactive groups: 0

Topological Properties

• Globularity: 0.172079
• Sterimol/B1: 2.69922
• Sterimol/B2: 4.03365
• Sterimol/B3: 5.62543
• Sterimol/B4: 5.7148
• Sterimol/L: 16.2582

Surface and Volume Properties

• Accessible surface: 587.552
• Positive charged surface: 400.16
• Negative charged surface: 187.392
• Volume: 384.625
• Hydrophobic surface: 366.344
• Hydrophilic surface: 221.208

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1