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ENAMINE-ZINC05203867

 MMsINC code: MMs01596039
Type: Neutral
Formula: C21H25NO5
SMILES:   Oc1c2c(cccc2)c(O)cc1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H25NO5/c1-12-6-5-9-17(13(12)2)22-19(24)11-27-21(26)16-10-18(23)14-7-3-4-8-15(14)20(16)25/h3-4,7-8,10,12-13,17,23,25H,5-6,9,11H2,1-2H3,(H,22,24)/t12-,13+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -5.28129  SlogP: 3.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469425  Sterimol/B1: 3.11404  Sterimol/B2: 3.84385  Sterimol/B3: 5.04796
  Sterimol/B4: 5.90945  Sterimol/L: 19.8662 
 
 Surface and Volume Properties
  Accessible surface: 633.126  Positive charged surface: 413.94  Negative charged surface: 209.889  Volume: 356.875
  Hydrophobic surface: 451.609  Hydrophilic surface: 181.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.