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PUBCHEM-ZINC03763582

 MMsINC code: MMs03074181
Type: Neutral
Formula: C21H25NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C21H25NO3/c1-2-25-19-12-6-10-17(14-19)20(16-8-4-3-5-9-16)22-13-7-11-18(15-22)21(23)24/h3-6,8-10,12,14,18,20H,2,7,11,13,15H2,1H3,(H,23,24)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -3.70652  SlogP: 4.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136732  Sterimol/B1: 2.75624  Sterimol/B2: 5.57242  Sterimol/B3: 6.33143
  Sterimol/B4: 8.03179  Sterimol/L: 15.4555 
 
 Surface and Volume Properties
  Accessible surface: 613.637  Positive charged surface: 410.689  Negative charged surface: 202.947  Volume: 341.75
  Hydrophobic surface: 491.492  Hydrophilic surface: 122.145
 
 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.