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NIH-ZINC06530889

 MMsINC code: MMs02539611
Type: Neutral
Formula: C21H23NO5
SMILES:   Oc1ccc(cc1)C1\C(=C(/OCC=C)\O)\C(N=C(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/h5-10,18-19,23-24H,1-3,11-12H2,4H3/b20-17+/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0558 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: 0.206979  Sterimol/B1: 2.92243  Sterimol/B2: 5.00053  Sterimol/B3: 6.14642
  Sterimol/B4: 9.53792  Sterimol/L: 14.9472 
 
 Surface and Volume Properties
  Accessible surface: 656.761  Positive charged surface: 409.887  Negative charged surface: 246.874  Volume: 361.375
  Hydrophobic surface: 412.509  Hydrophilic surface: 244.252
 
 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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Ions/Tautomers related molecules


MMs02539612
NIH-ZINC06530889