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PUBCHEM-ZINC06030545

 MMsINC code: MMs03503056
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1C(O)C(C2C(=CN3C(C2)c2[nH]c4c(c2CC3)cccc4)C1C)C(OC)=O
InChI:   InChI=1/C21H24N2O4/c1-11-15-10-23-8-7-13-12-5-3-4-6-16(12)22-19(13)17(23)9-14(15)18(20(24)26-2)21(25)27-11/h3-6,10-11,14,17-18,21-22,25H,7-9H2,1-2H3/t11-,14+,17+,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.7338  SlogP: 2.59267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113259  Sterimol/B1: 2.15751  Sterimol/B2: 2.83181  Sterimol/B3: 5.44384
  Sterimol/B4: 9.10413  Sterimol/L: 14.8975 
 
 Surface and Volume Properties
  Accessible surface: 587.603  Positive charged surface: 425.135  Negative charged surface: 156.425  Volume: 345.875
  Hydrophobic surface: 470.729  Hydrophilic surface: 116.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.