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CHEMBRIDGE-ZINC04894537

 MMsINC code: MMs00809462
Type: Ionized
Formula: C20H26NO5-
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C20H27NO5/c1-12-9-15(16(20(23)24)10-13(12)2)19(22)21-8-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,11,15-16H,7-10H2,1-4H3,(H,21,22)(H,23,24)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -2.54179  SlogP: 1.47497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709432  Sterimol/B1: 2.85731  Sterimol/B2: 3.44855  Sterimol/B3: 5.20402
  Sterimol/B4: 7.96377  Sterimol/L: 17.6681 
 
 Surface and Volume Properties
  Accessible surface: 648.334  Positive charged surface: 473.6  Negative charged surface: 174.734  Volume: 356
  Hydrophobic surface: 540.832  Hydrophilic surface: 107.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00809461
CHEMBRIDGE-ZINC04894537