NCID-ZINC05891270

MMsINC code: MMs02510694

• 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)=306.885 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: 0.193993
• Sterimol/B1: 2.67624
• Sterimol/B2: 5.10765
• Sterimol/B3: 5.79844
• Sterimol/B4: 8.09979
• Sterimol/L: 18.8022

Surface and Volume Properties

• Accessible surface: 774.938
• Positive charged surface: 534.596
• Negative charged surface: 240.343
• Volume: 500.75
• Hydrophobic surface: 607.459
• Hydrophilic surface: 167.479

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