NCID-ZINC05891278

MMsINC code: MMs02510695

• Type: Neutral
• Formula: C₃₀H₄₆O₄
• SMILES: OC1C2(CCC1C(\C=C\C=C(/CCC=C(C)C)\C)=C)C(CCCO)/C(/CCC2(O)C)=C(/C=O)\C
• InChI: InChI=1/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=194.733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.694 g/mol
• logS: -6.11712
• SlogP: 5.9977
• Reactive groups: 1

Topological Properties

• Globularity: 0.117154
• Sterimol/B1: 4.90909
• Sterimol/B2: 5.05348
• Sterimol/B3: 5.93408
• Sterimol/B4: 7.16262
• Sterimol/L: 20.9569

Surface and Volume Properties

• Accessible surface: 805.15
• Positive charged surface: 545.781
• Negative charged surface: 259.369
• Volume: 504
• Hydrophobic surface: 605.49
• Hydrophilic surface: 199.66

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