NCID-ZINC05758075

MMsINC code: MMs02494377

• Type: Neutral
• Formula: C₂₄H₂₈O₆
• SMILES: O(C(=O)C)C1/C(/CC2C3C(CCC12C)c1c(cc(OC(=O)C)cc1)CC3)=C\C(O)=O
• InChI: InChI=1/C24H28O6/c1-13(25)29-17-5-7-18-15(10-17)4-6-20-19(18)8-9-24(3)21(20)11-16(12-22(27)28)23(24)30-14(2)26/h5,7,10,12,19-21,23H,4,6,8-9,11H2,1-3H3,(H,27,28)/b16-12+/t19-,20-,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=117.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.482 g/mol
• logS: -5.54156
• SlogP: 4.02057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582901
• Sterimol/B1: 3.29148
• Sterimol/B2: 4.76424
• Sterimol/B3: 5.03993
• Sterimol/B4: 5.75502
• Sterimol/L: 18.5146

Surface and Volume Properties

• Accessible surface: 667.254
• Positive charged surface: 421.972
• Negative charged surface: 245.281
• Volume: 389.5
• Hydrophobic surface: 487.569
• Hydrophilic surface: 179.685

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1