PUBCHEM-ZINC04102249

MMsINC code: MMs03091757

• Type: Neutral
• Formula: C₁₉H₂₂O₄
• SMILES: O1C23C(C(C=CC2)(C)C1=O)C(C12CC(C(C1)CCC23)=C)C(O)=O
• InChI: InChI=1/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=103.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.381 g/mol
• logS: -3.26155
• SlogP: 2.9414
• Reactive groups: 0

Topological Properties

• Globularity: 0.222449
• Sterimol/B1: 3.69707
• Sterimol/B2: 4.27826
• Sterimol/B3: 4.69005
• Sterimol/B4: 6.07211
• Sterimol/L: 12.9814

Surface and Volume Properties

• Accessible surface: 491.154
• Positive charged surface: 311.653
• Negative charged surface: 179.501
• Volume: 293.625
• Hydrophobic surface: 302.002
• Hydrophilic surface: 189.152

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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