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PUBCHEM-ZINC03759050

 MMsINC code: MMs03072774
Type: Neutral
Formula: C23H29NO5
SMILES:   O(C)c1cccc(OC)c1C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H29NO5/c1-4-29-18-10-8-16(9-11-18)22(24-14-12-17(13-15-24)23(25)26)21-19(27-2)6-5-7-20(21)28-3/h5-11,17,22H,4,12-15H2,1-3H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -3.80728  SlogP: 4.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271599  Sterimol/B1: 4.77595  Sterimol/B2: 5.13  Sterimol/B3: 5.53072
  Sterimol/B4: 8.02226  Sterimol/L: 15.8194 
 
 Surface and Volume Properties
  Accessible surface: 673.204  Positive charged surface: 500.822  Negative charged surface: 172.382  Volume: 392
  Hydrophobic surface: 549.929  Hydrophilic surface: 123.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.