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OTAVA-ZINC01916611

 MMsINC code: MMs02566665
Type: Neutral
Formula: C21H19NO5
SMILES:   O1c2c(cc(cc2)C)/C(=N/C(CCC(O)=O)C(O)=O)/C=C1c1ccccc1
InChI:   InChI=1/C21H19NO5/c1-13-7-9-18-15(11-13)17(22-16(21(25)26)8-10-20(23)24)12-19(27-18)14-5-3-2-4-6-14/h2-7,9,11-12,16H,8,10H2,1H3,(H,23,24)(H,25,26)/b22-17-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.19255  SlogP: 3.53562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12608  Sterimol/B1: 3.00645  Sterimol/B2: 4.87576  Sterimol/B3: 5.26471
  Sterimol/B4: 7.50225  Sterimol/L: 16.0387 
 
 Surface and Volume Properties
  Accessible surface: 612.673  Positive charged surface: 343.117  Negative charged surface: 269.556  Volume: 338.625
  Hydrophobic surface: 415.64  Hydrophilic surface: 197.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02566666
OTAVA-ZINC01916611