NCID-ZINC05891307

MMsINC code: MMs02510701

• Type: Neutral
• Formula: C₃₀H₄₆O₅
• SMILES: O1C(O)C2(CC1\C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)C(CCCO)/C(/CCC2(O)C)=C(/C=O)\C
• InChI: InChI=1/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25-,27+,28+,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=162.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.693 g/mol
• logS: -6.19919
• SlogP: 5.7242
• Reactive groups: 1

Topological Properties

• Globularity: 0.074969
• Sterimol/B1: 3.3847
• Sterimol/B2: 5.01653
• Sterimol/B3: 5.63502
• Sterimol/B4: 7.12584
• Sterimol/L: 23.7369

Surface and Volume Properties

• Accessible surface: 855.378
• Positive charged surface: 573.86
• Negative charged surface: 281.517
• Volume: 514.75
• Hydrophobic surface: 643.196
• Hydrophilic surface: 212.182

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0