NCID-ZINC05832638

MMsINC code: MMs02503956

• Type: Neutral
• Formula: C₂₈H₃₆O₆
• SMILES: O1C23C1C(O)C(C2(CCC1C3(C)C(OC(=O)C)CC2C(C)(C)C(=O)C=CC12C)C)c1ccoc1
• InChI: InChI=1/C28H36O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-23,31H,7,11,13H2,1-6H3/t17-,18+,20-,21-,22-,23+,25+,26+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=204.199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.59 g/mol
• logS: -5.32835
• SlogP: 4.4209
• Reactive groups: 1

Topological Properties

• Globularity: 0.262571
• Sterimol/B1: 2.21195
• Sterimol/B2: 4.22267
• Sterimol/B3: 4.64732
• Sterimol/B4: 9.82693
• Sterimol/L: 14.7888

Surface and Volume Properties

• Accessible surface: 635.088
• Positive charged surface: 375.985
• Negative charged surface: 259.103
• Volume: 445.625
• Hydrophobic surface: 452.8
• Hydrophilic surface: 182.288

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0