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NCID-ZINC01645056

 MMsINC code: MMs02286047
Type: Neutral
Formula: C20H19NO6
SMILES:   O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H19NO6/c1-25-14-5-2-12(3-6-14)19(21-15(20(23)24)7-9-18(21)22)13-4-8-16-17(10-13)27-11-26-16/h2-6,8,10,15,19H,7,9,11H2,1H3,(H,23,24)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -3.42677  SlogP: 2.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192528  Sterimol/B1: 2.24878  Sterimol/B2: 2.99563  Sterimol/B3: 5.4053
  Sterimol/B4: 9.73243  Sterimol/L: 14.7442 
 
 Surface and Volume Properties
  Accessible surface: 574.993  Positive charged surface: 397.836  Negative charged surface: 177.156  Volume: 330.625
  Hydrophobic surface: 419.957  Hydrophilic surface: 155.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02286048
NCID-ZINC01645056