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PUBCHEM-ZINC06344307

 MMsINC code: MMs03677901
Type: Neutral
Formula: C25H25NO3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C25H25NO3/c27-25(28)22-15-9-17-26(22)24(20-12-5-2-6-13-20)21-14-7-8-16-23(21)29-18-19-10-3-1-4-11-19/h1-8,10-14,16,22,24H,9,15,17-18H2,(H,27,28)/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -5.39073  SlogP: 5.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331402  Sterimol/B1: 3.39253  Sterimol/B2: 4.29293  Sterimol/B3: 6.77564
  Sterimol/B4: 7.51558  Sterimol/L: 14.1463 
 
 Surface and Volume Properties
  Accessible surface: 648.298  Positive charged surface: 409.661  Negative charged surface: 238.637  Volume: 389.125
  Hydrophobic surface: 578.507  Hydrophilic surface: 69.791
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.