NCID-ZINC05202157

MMsINC code: MMs02447864

• Type: Neutral
• Formula: C₂₈H₃₈O₅
• SMILES: O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CCC2C3C(CCC12C)C1(C(CC=CC1=O)=CC3)C)C
• InChI: InChI=1/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6,8-9,19-21,23,31-32H,7,10-15H2,1-5H3/t19-,20+,21-,23-,25+,26+,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=244.505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.607 g/mol
• logS: -5.04277
• SlogP: 4.4283
• Reactive groups: 1

Topological Properties

• Globularity: 0.0899154
• Sterimol/B1: 2.81075
• Sterimol/B2: 3.27115
• Sterimol/B3: 4.99003
• Sterimol/B4: 6.48278
• Sterimol/L: 18.7042

Surface and Volume Properties

• Accessible surface: 659.792
• Positive charged surface: 433.448
• Negative charged surface: 226.344
• Volume: 443.875
• Hydrophobic surface: 476.704
• Hydrophilic surface: 183.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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