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PUBCHEM-ZINC03758754

 MMsINC code: MMs03072688
Type: Neutral
Formula: C25H27NO4
SMILES:   O(C)c1cc(ccc1OC)C(N1CCC(CC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO4/c1-29-22-11-10-19(16-23(22)30-2)24(26-14-12-18(13-15-26)25(27)28)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,16,18,24H,12-15H2,1-2H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -5.30757  SlogP: 4.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24978  Sterimol/B1: 2.29998  Sterimol/B2: 2.83018  Sterimol/B3: 6.6002
  Sterimol/B4: 11.4679  Sterimol/L: 15.2683 
 
 Surface and Volume Properties
  Accessible surface: 660.135  Positive charged surface: 463.819  Negative charged surface: 188.031  Volume: 397
  Hydrophobic surface: 551.478  Hydrophilic surface: 108.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.