NCID-ZINC06002299

MMsINC code: MMs02514441

• Type: Neutral
• Formula: C₃₄H₅₂O₅
• SMILES: O1C(=O)C(=CC=C1C(C(O)\C(=C/C\C=C(\C\C(=C/C(=C\CC(O)C(C(O)\C(=C/C)\C)C)/C)\C)/C)\C)C)CCC
• InChI: InChI=1/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+/t27-,28-,30+,32-,33-/m1/s1

Potential Energy
Epot(MMFF94)=137.42 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.785 g/mol
• logS: -8.18687
• SlogP: 7.4302
• Reactive groups: 0

Topological Properties

• Globularity: 0.240827
• Sterimol/B1: 2.3812
• Sterimol/B2: 4.0913
• Sterimol/B3: 9.0336
• Sterimol/B4: 10.2461
• Sterimol/L: 17.9722

Surface and Volume Properties

• Accessible surface: 933.636
• Positive charged surface: 626.202
• Negative charged surface: 307.434
• Volume: 590
• Hydrophobic surface: 709.883
• Hydrophilic surface: 223.753

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0