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PUBCHEM-ZINC03759006

 MMsINC code: MMs03072754
Type: Neutral
Formula: C23H29NO5
SMILES:   O(C)c1cc(OC)ccc1C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H29NO5/c1-4-29-18-7-5-16(6-8-18)22(24-13-11-17(12-14-24)23(25)26)20-10-9-19(27-2)15-21(20)28-3/h5-10,15,17,22H,4,11-14H2,1-3H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4245 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: 0.252954  Sterimol/B1: 3.65899  Sterimol/B2: 6.62277  Sterimol/B3: 6.91057
  Sterimol/B4: 7.27378  Sterimol/L: 15.242 
 
 Surface and Volume Properties
  Accessible surface: 685.655  Positive charged surface: 518.143  Negative charged surface: 167.512  Volume: 394.375
  Hydrophobic surface: 552.493  Hydrophilic surface: 133.162
 
 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.