NCID-ZINC05810998

MMsINC code: MMs02500498

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₅
• SMILES: O1C(CC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1N1C=C(N)C(=O)NC1=O
• InChI: InChI=1/C28H27N3O5/c29-21-17-31(27(35)30-25(21)34)26-24(33)23(32)22(36-26)16-28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,22-24,26,32-33H,16,29H2,(H,30,34,35)/t22-,23+,24-,26+/m0/s1

Potential Energy
Epot(MMFF94)=202.906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.54 g/mol
• logS: -5.14716
• SlogP: 2.2097
• Reactive groups: 0

Topological Properties

• Globularity: 0.367036
• Sterimol/B1: 2.58203
• Sterimol/B2: 2.88268
• Sterimol/B3: 8.66343
• Sterimol/B4: 9.0312
• Sterimol/L: 16.0484

Surface and Volume Properties

• Accessible surface: 667.163
• Positive charged surface: 424.15
• Negative charged surface: 243.013
• Volume: 446.25
• Hydrophobic surface: 442.58
• Hydrophilic surface: 224.583

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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