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AURORAFEINCHEMIE-ZINC02152659

 MMsINC code: MMs00451739
Type: Neutral
Formula: C21H19NO7
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CC(=O)NC(Cc2ccc(O)cc2)C(O)=O)C1=O
InChI:   InChI=1/C21H19NO7/c1-11-15-7-6-14(24)9-18(15)29-21(28)16(11)10-19(25)22-17(20(26)27)8-12-2-4-13(23)5-3-12/h2-7,9,17,23-24H,8,10H2,1H3,(H,22,25)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -4.26679  SlogP: 1.99247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753585  Sterimol/B1: 2.53352  Sterimol/B2: 4.30155  Sterimol/B3: 4.96313
  Sterimol/B4: 7.3863  Sterimol/L: 17.1277 
 
 Surface and Volume Properties
  Accessible surface: 636.905  Positive charged surface: 365.421  Negative charged surface: 271.484  Volume: 354.875
  Hydrophobic surface: 374.576  Hydrophilic surface: 262.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00451740
AURORAFEINCHEMIE-ZINC02152659