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PUBCHEM-ZINC06228310

 MMsINC code: MMs03623304
Type: Neutral
Formula: C19H21NO4
SMILES:   O(CCc1ccccc1)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C19H21NO4/c21-18(7-4-8-19(22)23)20-16-9-11-17(12-10-16)24-14-13-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.42817  SlogP: 3.50147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286283  Sterimol/B1: 2.54685  Sterimol/B2: 3.55999  Sterimol/B3: 4.02134
  Sterimol/B4: 5.29628  Sterimol/L: 22.2285 
 
 Surface and Volume Properties
  Accessible surface: 630.341  Positive charged surface: 394.417  Negative charged surface: 235.924  Volume: 320
  Hydrophobic surface: 482.296  Hydrophilic surface: 148.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03623305
PUBCHEM-ZINC06228310