NCID-ZINC04428539

MMsINC code: MMs02386864

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)C=C3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H28O5/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/h3-4,9,14-16,18,22,24,26H,5-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=164.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -2.41015
• SlogP: 1.5576
• Reactive groups: 1

Topological Properties

• Globularity: 0.109045
• Sterimol/B1: 1.99842
• Sterimol/B2: 3.51165
• Sterimol/B3: 5.12956
• Sterimol/B4: 5.66957
• Sterimol/L: 15.6967

Surface and Volume Properties

• Accessible surface: 533.851
• Positive charged surface: 351.4
• Negative charged surface: 182.452
• Volume: 341.125
• Hydrophobic surface: 327.05
• Hydrophilic surface: 206.801

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