ENAMINE-ZINC05203878

MMsINC code: MMs01596042

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: o1cccc1CN1CC(CC1=O)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C22H24N2O5/c25-20(23-19-9-3-6-15-5-1-2-8-18(15)19)14-29-22(27)16-11-21(26)24(12-16)13-17-7-4-10-28-17/h1-2,4-5,7-8,10,16,19H,3,6,9,11-14H2,(H,23,25)/t16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=59.7968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.21333
• SlogP: 2.72697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0299927
• Sterimol/B1: 2.4584
• Sterimol/B2: 3.45926
• Sterimol/B3: 3.83414
• Sterimol/B4: 7.40167
• Sterimol/L: 20.9115

Surface and Volume Properties

• Accessible surface: 689.122
• Positive charged surface: 430.026
• Negative charged surface: 259.097
• Volume: 375.375
• Hydrophobic surface: 565.519
• Hydrophilic surface: 123.603

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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