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ENAMINE-ZINC07001043

 MMsINC code: MMs01718050
Type: Neutral
Formula: C22H21NO5
SMILES:   O1c2cc(\C=C(/CC(O)=O)\c3oc4c(n3)cccc4)c(OCC)cc2CC1C
InChI:   InChI=1/C22H21NO5/c1-3-26-19-10-14-8-13(2)27-20(14)11-15(19)9-16(12-21(24)25)22-23-17-6-4-5-7-18(17)28-22/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,24,25)/b16-9+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -4.92039  SlogP: 4.56517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324803  Sterimol/B1: 2.3651  Sterimol/B2: 2.90793  Sterimol/B3: 3.66422
  Sterimol/B4: 11.1692  Sterimol/L: 18.3926 
 
 Surface and Volume Properties
  Accessible surface: 666.599  Positive charged surface: 435.594  Negative charged surface: 231.005  Volume: 354.5
  Hydrophobic surface: 495.162  Hydrophilic surface: 171.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01718051
ENAMINE-ZINC07001043