ENAMINE-ZINC05203886

MMsINC code: MMs01596044

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=60.0227 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: 0.0523318
• Sterimol/B1: 2.55011
• Sterimol/B2: 3.92631
• Sterimol/B3: 4.99992
• Sterimol/B4: 7.53222
• Sterimol/L: 19.2672

Surface and Volume Properties

• Accessible surface: 692.528
• Positive charged surface: 436.439
• Negative charged surface: 256.089
• Volume: 373.75
• Hydrophobic surface: 561.756
• Hydrophilic surface: 130.772

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