NCID-ZINC05543935

MMsINC code: MMs02473188

• Type: Neutral
• Formula: C₂₈H₃₈O₇
• SMILES: O(C(=O)C)C1CCC2(C(CCC3(C2C=C(C)C2(C)C3(C(OC)=O)C(=O)C(C)=C2O)C)C1(C)C)C=O
• InChI: InChI=1/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,18-20,31H,9-12H2,1-8H3/t18-,19-,20+,25+,26+,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=238.791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.605 g/mol
• logS: -4.09055
• SlogP: 4.4962
• Reactive groups: 1

Topological Properties

• Globularity: 0.233856
• Sterimol/B1: 2.13784
• Sterimol/B2: 2.35648
• Sterimol/B3: 7.33052
• Sterimol/B4: 7.41371
• Sterimol/L: 15.8809

Surface and Volume Properties

• Accessible surface: 672.741
• Positive charged surface: 444.098
• Negative charged surface: 228.644
• Volume: 454.5
• Hydrophobic surface: 500.446
• Hydrophilic surface: 172.295

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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