NCID-ZINC04802933

MMsINC code: MMs02407776

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: O1C2(CCC1=O)CCC1C3C(C4C(=CC(=O)CC4)CC3)C(O)CC12C
• InChI: InChI=1/C21H28O4/c1-20-11-17(23)19-14-5-3-13(22)10-12(14)2-4-15(19)16(20)6-8-21(20)9-7-18(24)25-21/h10,14-17,19,23H,2-9,11H2,1H3/t14-,15-,16-,17-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=129.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.13398
• SlogP: 3.1748
• Reactive groups: 1

Topological Properties

• Globularity: 0.117231
• Sterimol/B1: 1.969
• Sterimol/B2: 3.8794
• Sterimol/B3: 4.76415
• Sterimol/B4: 5.36308
• Sterimol/L: 15.9454

Surface and Volume Properties

• Accessible surface: 539.146
• Positive charged surface: 364.417
• Negative charged surface: 174.729
• Volume: 331
• Hydrophobic surface: 394.386
• Hydrophilic surface: 144.76

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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