NCID-ZINC01868275

MMsINC code: MMs02375542

• Type: Neutral
• Formula: C₂₄H₂₇NO₆
• SMILES: O(CC=C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC(=O)C)C=CC1=O
• InChI: InChI=1/C24H27NO6/c1-6-11-31-20-13-17-16(8-10-19(20)27)22-15(7-9-18(17)25-14(2)26)12-21(28-3)23(29-4)24(22)30-5/h6,8,10,12-13,18H,1,7,9,11H2,2-5H3,(H,25,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=182.163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.481 g/mol
• logS: -4.67462
• SlogP: 3.14227
• Reactive groups: 1

Topological Properties

• Globularity: 0.149197
• Sterimol/B1: 2.55019
• Sterimol/B2: 2.89598
• Sterimol/B3: 6.82053
• Sterimol/B4: 7.51216
• Sterimol/L: 17.5541

Surface and Volume Properties

• Accessible surface: 682.638
• Positive charged surface: 489.207
• Negative charged surface: 193.431
• Volume: 404.25
• Hydrophobic surface: 528.722
• Hydrophilic surface: 153.916

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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