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PUBCHEM-ZINC01353940

 MMsINC code: MMs02798864
Type: Neutral
Formula: C22H27NO3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCCCC1C(O)=O)CC
InChI:   InChI=1/C22H27NO3/c1-2-19(23-15-9-8-13-20(23)22(24)25)18-12-6-7-14-21(18)26-16-17-10-4-3-5-11-17/h3-7,10-12,14,19-20H,2,8-9,13,15-16H2,1H3,(H,24,25)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -4.35358  SlogP: 5.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147452  Sterimol/B1: 2.47668  Sterimol/B2: 3.1273  Sterimol/B3: 6.05766
  Sterimol/B4: 8.43142  Sterimol/L: 15.3723 
 
 Surface and Volume Properties
  Accessible surface: 614.557  Positive charged surface: 388.855  Negative charged surface: 225.702  Volume: 358.375
  Hydrophobic surface: 516.103  Hydrophilic surface: 98.454
 
 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.