PUBCHEM-ZINC01087343

MMsINC code: MMs02767112

• Type: Neutral
• Formula: C₂₁H₂₆O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(=O)CC12C)C(=O)CO
• InChI: InChI=1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15+,18-,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=170.882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.434 g/mol
• logS: -3.25109
• SlogP: 1.7658
• Reactive groups: 1

Topological Properties

• Globularity: 0.164654
• Sterimol/B1: 2.28449
• Sterimol/B2: 3.27677
• Sterimol/B3: 5.04189
• Sterimol/B4: 5.3451
• Sterimol/L: 16.0309

Surface and Volume Properties

• Accessible surface: 529.218
• Positive charged surface: 338.762
• Negative charged surface: 190.456
• Volume: 332.625
• Hydrophobic surface: 331.72
• Hydrophilic surface: 197.498

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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