PUBCHEM-ZINC04096532

MMsINC code: MMs03089961

• Type: Neutral
• Formula: C₂₈H₄₆O₃
• SMILES: OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1C(O)=O)C
• InChI: InChI=1/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=155.838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.673 g/mol
• logS: -9.57405
• SlogP: 6.6994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0523964
• Sterimol/B1: 2.81775
• Sterimol/B2: 4.13746
• Sterimol/B3: 4.61102
• Sterimol/B4: 4.80618
• Sterimol/L: 21.0219

Surface and Volume Properties

• Accessible surface: 701.69
• Positive charged surface: 522.578
• Negative charged surface: 179.112
• Volume: 453.75
• Hydrophobic surface: 496.391
• Hydrophilic surface: 205.299

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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