NCID-ZINC04991250

MMsINC code: MMs02425105

• Type: Neutral
• Formula: C₂₈H₃₈O₅
• SMILES: O1C(=O)C(CO)=C(CC1C(C)C1CCC2C3C(CCC12C)C1(C(=CC=CC1=O)C(O)C3)C)C
• InChI: InChI=1/C28H38O5/c1-15-12-24(33-26(32)18(15)14-29)16(2)19-8-9-20-17-13-23(30)22-6-5-7-25(31)28(22,4)21(17)10-11-27(19,20)3/h5-7,16-17,19-21,23-24,29-30H,8-14H2,1-4H3/t16-,17-,19+,20-,21-,23+,24+,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=201.366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.607 g/mol
• logS: -6.56635
• SlogP: 4.1417
• Reactive groups: 1

Topological Properties

• Globularity: 0.0553682
• Sterimol/B1: 3.02482
• Sterimol/B2: 3.2278
• Sterimol/B3: 4.30927
• Sterimol/B4: 5.90319
• Sterimol/L: 19.8185

Surface and Volume Properties

• Accessible surface: 681.739
• Positive charged surface: 461.461
• Negative charged surface: 220.279
• Volume: 442.875
• Hydrophobic surface: 475.154
• Hydrophilic surface: 206.585

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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