NCID-ZINC04683057

MMsINC code: MMs02392695

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: OC1(CCC2(O)C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)C
• InChI: InChI=1/C21H28O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)17(15)16(24)11-19(20,21)3/h10,15,17,25-26H,4-9,11H2,1-3H3/t15-,17-,18+,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=133.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -2.44654
• SlogP: 2.1323
• Reactive groups: 1

Topological Properties

• Globularity: 0.13406
• Sterimol/B1: 2.35348
• Sterimol/B2: 3.38685
• Sterimol/B3: 3.80948
• Sterimol/B4: 6.52919
• Sterimol/L: 14.8485

Surface and Volume Properties

• Accessible surface: 526.243
• Positive charged surface: 329.924
• Negative charged surface: 196.319
• Volume: 339.625
• Hydrophobic surface: 355.664
• Hydrophilic surface: 170.579

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