PUBCHEM-ZINC03871984

MMsINC code: MMs03080870

• Type: Neutral
• Formula: C₂₈H₃₆O₄
• SMILES: O=C1CC=2C(=CC1=O)C1(C(=CC=2)C2(CCC3(C(CC(CC3)(C(O)=O)C)C2(CC1)C)C)C)C
• InChI: InChI=1/C28H36O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h6-7,15,22H,8-14,16H2,1-5H3,(H,31,32)/t22-,24+,25+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=175.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.592 g/mol
• logS: -8.7294
• SlogP: 5.8249
• Reactive groups: 1

Topological Properties

• Globularity: 0.16116
• Sterimol/B1: 2.41607
• Sterimol/B2: 4.49725
• Sterimol/B3: 5.25178
• Sterimol/B4: 6.44065
• Sterimol/L: 17.1659

Surface and Volume Properties

• Accessible surface: 619.255
• Positive charged surface: 388.982
• Negative charged surface: 230.272
• Volume: 427.75
• Hydrophobic surface: 388.471
• Hydrophilic surface: 230.784

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0