NCID-ZINC04973275

MMsINC code: MMs02422194

• Type: Neutral
• Formula: C₂₈H₃₈O₇
• SMILES: O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(OC(=O)C)CCC34C)C2(O)CC1OC(=O)C)C
• InChI: InChI=1/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20+,21+,22-,23+,25+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=246.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.605 g/mol
• logS: -5.88925
• SlogP: 4.2304
• Reactive groups: 0

Topological Properties

• Globularity: 0.214575
• Sterimol/B1: 2.23858
• Sterimol/B2: 3.93041
• Sterimol/B3: 5.60501
• Sterimol/B4: 8.76428
• Sterimol/L: 16.1793

Surface and Volume Properties

• Accessible surface: 706.013
• Positive charged surface: 453.97
• Negative charged surface: 252.043
• Volume: 457.75
• Hydrophobic surface: 521.894
• Hydrophilic surface: 184.119

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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