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CHEMBRIDGE-ZINC04901905

 MMsINC code: MMs00809700
Type: Neutral
Formula: C23H23NO4
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-21H,13-14H2,(H,24,25)(H,26,27)/t18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -3.89165  SlogP: 2.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109422  Sterimol/B1: 2.097  Sterimol/B2: 3.40673  Sterimol/B3: 4.87818
  Sterimol/B4: 8.70634  Sterimol/L: 17.2348 
 
 Surface and Volume Properties
  Accessible surface: 651.194  Positive charged surface: 392.197  Negative charged surface: 258.998  Volume: 365.25
  Hydrophobic surface: 466.825  Hydrophilic surface: 184.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00809701
CHEMBRIDGE-ZINC04901905