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IBS-ZINC04044186

 MMsINC code: MMs01877525
Type: Neutral
Formula: C19H17NO5
SMILES:   O1C2C=CC13C(C2C(O)=O)C(=O)N1C3C2C(OCC2)c2c1cccc2
InChI:   InChI=1/C19H17NO5/c21-17-14-13(18(22)23)12-5-7-19(14,25-12)16-10-6-8-24-15(10)9-3-1-2-4-11(9)20(16)17/h1-5,7,10,12-16H,6,8H2,(H,22,23)/t10-,12-,13+,14-,15+,16+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=165.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -2.77674  SlogP: 1.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120843  Sterimol/B1: 3.32266  Sterimol/B2: 3.52352  Sterimol/B3: 3.95612
  Sterimol/B4: 7.42203  Sterimol/L: 13.7686 
 
 Surface and Volume Properties
  Accessible surface: 503.452  Positive charged surface: 331.357  Negative charged surface: 172.095  Volume: 294.875
  Hydrophobic surface: 357.675  Hydrophilic surface: 145.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01877526
IBS-ZINC04044186