NCID-ZINC04744090

MMsINC code: MMs02399787

• Type: Neutral
• Formula: C₂₂H₂₈O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(=O)CC12C)C(=O)CO
• InChI: InChI=1/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=150.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.461 g/mol
• logS: -3.76631
• SlogP: 2.0118
• Reactive groups: 1

Topological Properties

• Globularity: 0.113316
• Sterimol/B1: 2.47656
• Sterimol/B2: 3.39552
• Sterimol/B3: 3.96457
• Sterimol/B4: 7.4465
• Sterimol/L: 15.7724

Surface and Volume Properties

• Accessible surface: 551.835
• Positive charged surface: 354.378
• Negative charged surface: 197.457
• Volume: 353.625
• Hydrophobic surface: 328.936
• Hydrophilic surface: 222.899

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