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ENAMINE-ZINC05203882

 MMsINC code: MMs01596043
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0933 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: 0.0278512  Sterimol/B1: 2.54042  Sterimol/B2: 3.27323  Sterimol/B3: 4.01304
  Sterimol/B4: 7.57235  Sterimol/L: 20.8543 
 
 Surface and Volume Properties
  Accessible surface: 687.136  Positive charged surface: 429.541  Negative charged surface: 257.595  Volume: 374.375
  Hydrophobic surface: 564.176  Hydrophilic surface: 122.96
 
 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
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Ions/Tautomers related molecules: no related molecules available.