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PUBCHEM-ZINC01353265

 MMsINC code: MMs02798770
Type: Neutral
Formula: C21H25NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C21H25NO3/c1-2-25-18-12-8-11-17(15-18)20(16-9-4-3-5-10-16)22-14-7-6-13-19(22)21(23)24/h3-5,8-12,15,19-20H,2,6-7,13-14H2,1H3,(H,23,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.15181  SlogP: 4.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139467  Sterimol/B1: 2.82048  Sterimol/B2: 5.33483  Sterimol/B3: 5.57311
  Sterimol/B4: 6.83114  Sterimol/L: 15.4877 
 
 Surface and Volume Properties
  Accessible surface: 591.156  Positive charged surface: 406.122  Negative charged surface: 185.034  Volume: 342.75
  Hydrophobic surface: 499.979  Hydrophilic surface: 91.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.