NCID-ZINC04428540

MMsINC code: MMs02386865

• Type: Neutral
• Formula: C₂₁H₂₆O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C=C3)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/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=171.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.434 g/mol
• logS: -2.83228
• SlogP: 1.3336
• Reactive groups: 1

Topological Properties

• Globularity: 0.121347
• Sterimol/B1: 2.38325
• Sterimol/B2: 3.95164
• Sterimol/B3: 5.07465
• Sterimol/B4: 5.16358
• Sterimol/L: 15.6913

Surface and Volume Properties

• Accessible surface: 531.106
• Positive charged surface: 337.829
• Negative charged surface: 193.276
• Volume: 335
• Hydrophobic surface: 314.887
• Hydrophilic surface: 216.219

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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