PUBCHEM-ZINC06036752

MMsINC code: MMs03506649

• Type: Neutral
• Formula: C₂₇H₄₄O₄
• SMILES: OC1C\C(=C/C=C/2\C3CCC(C(CC(O)CC(O)(CO)C)C)C3(CCC\2)C)\C(CC1)=C
• InChI: InChI=1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8-,21-9+/t19-,22-,23+,24-,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=205.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.645 g/mol
• logS: -6.7382
• SlogP: 4.6771
• Reactive groups: 0

Topological Properties

• Globularity: 0.068812
• Sterimol/B1: 3.44222
• Sterimol/B2: 4.21892
• Sterimol/B3: 4.67032
• Sterimol/B4: 7.9717
• Sterimol/L: 19.4866

Surface and Volume Properties

• Accessible surface: 735.84
• Positive charged surface: 538.655
• Negative charged surface: 197.185
• Volume: 454.375
• Hydrophobic surface: 511.892
• Hydrophilic surface: 223.948

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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