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PUBCHEM-ZINC03760928

 MMsINC code: MMs03073348
Type: Neutral
Formula: C28H31NO3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C28H31NO3/c1-20-16-21(2)18-24(17-20)27(29-14-12-23(13-15-29)28(30)31)25-10-6-7-11-26(25)32-19-22-8-4-3-5-9-22/h3-11,16-18,23,27H,12-15,19H2,1-2H3,(H,30,31)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -6.09505  SlogP: 6.13034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288774  Sterimol/B1: 2.46171  Sterimol/B2: 4.74483  Sterimol/B3: 6.15594
  Sterimol/B4: 9.34871  Sterimol/L: 16.7761 
 
 Surface and Volume Properties
  Accessible surface: 721.577  Positive charged surface: 466.08  Negative charged surface: 255.497  Volume: 442.875
  Hydrophobic surface: 627.001  Hydrophilic surface: 94.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.