ENAMINE-ZINC00945246

MMsINC code: MMs01236331

• Type: Neutral
• Formula: C₂₄H₂₂N₂O₆
• SMILES: O1c2c(ccc(OC(C(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)C)c2)C(=CC1=O)C
• InChI: InChI=1/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/t14-,20-/m0/s1

Potential Energy
Epot(MMFF94)=116.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.448 g/mol
• logS: -5.76667
• SlogP: 3.06957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0955321
• Sterimol/B1: 2.86729
• Sterimol/B2: 5.04973
• Sterimol/B3: 5.36996
• Sterimol/B4: 6.47337
• Sterimol/L: 16.8716

Surface and Volume Properties

• Accessible surface: 690.48
• Positive charged surface: 386.64
• Negative charged surface: 301.245
• Volume: 395.5
• Hydrophobic surface: 446.406
• Hydrophilic surface: 244.074

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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