PUBCHEM-ZINC06067684

MMsINC code: MMs03520632

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)COCC(O)=O
• InChI: InChI=1/C21H28O5/c1-20-8-7-17-15(16(20)4-5-18(20)23)3-2-13-10-14(22)6-9-21(13,17)12-26-11-19(24)25/h10,15-17H,2-9,11-12H2,1H3,(H,24,25)/t15-,16-,17+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=129.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -3.22918
• SlogP: 3.1687
• Reactive groups: 1

Topological Properties

• Globularity: 0.204195
• Sterimol/B1: 2.30055
• Sterimol/B2: 4.01029
• Sterimol/B3: 5.83598
• Sterimol/B4: 6.66213
• Sterimol/L: 15.5451

Surface and Volume Properties

• Accessible surface: 568.256
• Positive charged surface: 371.51
• Negative charged surface: 196.746
• Volume: 342.125
• Hydrophobic surface: 371.376
• Hydrophilic surface: 196.88

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1