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NIH-ZINC06530889

 MMsINC code: MMs02539612
Type: Tautomer
Formula: C21H23NO5
SMILES:   Oc1ccc(cc1)C1\C(=C(/OCC=C)\O)\C(=NC(=C)C1C(OCC=C)=O)C
InChI:   InChI=1/C21H23NO5/c1-5-11-26-20(24)17-13(3)22-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(23)10-8-15/h5-10,17,19,23,25H,1-3,11-12H2,4H3/b21-18+/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.50004  SlogP: 3.7816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18081  Sterimol/B1: 2.57539  Sterimol/B2: 4.93147  Sterimol/B3: 5.98136
  Sterimol/B4: 9.22109  Sterimol/L: 15.758 
 
 Surface and Volume Properties
  Accessible surface: 654.226  Positive charged surface: 404.132  Negative charged surface: 250.094  Volume: 356.75
  Hydrophobic surface: 407.869  Hydrophilic surface: 246.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02539611
NIH-ZINC06530889