NCID-ZINC05723500

MMsINC code: MMs02490259

• Type: Neutral
• Formula: C₃₀H₂₃NO₆
• SMILES: O1C(c2c(cccc2)C1=O)/C(=C(/O)\c1cc2c(cc1)cccc2)/C(=O)C(=O)Nc1ccc(OCC)cc1
• InChI: InChI=1/C30H23NO6/c1-2-36-22-15-13-21(14-16-22)31-29(34)27(33)25(28-23-9-5-6-10-24(23)30(35)37-28)26(32)20-12-11-18-7-3-4-8-19(18)17-20/h3-17,28,32H,2H2,1H3,(H,31,34)/b26-25-/t28-/m1/s1

Potential Energy
Epot(MMFF94)=140.332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.515 g/mol
• logS: -8.42965
• SlogP: 5.7226
• Reactive groups: 1

Topological Properties

• Globularity: 0.194047
• Sterimol/B1: 3.6926
• Sterimol/B2: 5.35485
• Sterimol/B3: 5.84744
• Sterimol/B4: 9.97716
• Sterimol/L: 16.3209

Surface and Volume Properties

• Accessible surface: 772.52
• Positive charged surface: 437.644
• Negative charged surface: 328.754
• Volume: 457.875
• Hydrophobic surface: 607.111
• Hydrophilic surface: 165.409

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0