PUBCHEM-ZINC04789535

MMsINC code: MMs03171620

• Type: Neutral
• Formula: C₂₇H₃₂O₄
• SMILES: OC(=O)c1cc(ccc1)/C(/C(=C/C(O)=O)/C)=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
• InChI: InChI=1/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16-,23-13-

Potential Energy
Epot(MMFF94)=128.706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.549 g/mol
• logS: -9.34432
• SlogP: 6.8282
• Reactive groups: 0

Topological Properties

• Globularity: 0.143707
• Sterimol/B1: 2.51739
• Sterimol/B2: 5.3871
• Sterimol/B3: 6.40453
• Sterimol/B4: 7.72347
• Sterimol/L: 16.0953

Surface and Volume Properties

• Accessible surface: 735.562
• Positive charged surface: 472.823
• Negative charged surface: 262.739
• Volume: 433.125
• Hydrophobic surface: 531.711
• Hydrophilic surface: 203.851

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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