NCID-ZINC05850421

MMsINC code: MMs02507735

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₅
• SMILES: O=C1N(C2C(N1C(=O)C(C(O)c1ccccc1)C)CCCC2)C(=O)C(C(O)c1ccccc1)C
• InChI: InChI=1/C27H32N2O5/c1-17(23(30)19-11-5-3-6-12-19)25(32)28-21-15-9-10-16-22(21)29(27(28)34)26(33)18(2)24(31)20-13-7-4-8-14-20/h3-8,11-14,17-18,21-24,30-31H,9-10,15-16H2,1-2H3/t17-,18-,21-,22+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=115.675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.562 g/mol
• logS: -4.56983
• SlogP: 4.0188
• Reactive groups: 0

Topological Properties

• Globularity: 0.130752
• Sterimol/B1: 2.39018
• Sterimol/B2: 5.50843
• Sterimol/B3: 7.30532
• Sterimol/B4: 7.98732
• Sterimol/L: 14.5881

Surface and Volume Properties

• Accessible surface: 721.422
• Positive charged surface: 444.843
• Negative charged surface: 276.579
• Volume: 445.75
• Hydrophobic surface: 594.895
• Hydrophilic surface: 126.527

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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