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CHEMDIV-ZINC06772417

 MMsINC code: MMs01020036
Type: Neutral
Formula: C21H27NO3
SMILES:   O1C2(CCCCC2)C(C(=O)NC(Cc2ccccc2)CC)=C(C)C1=O
InChI:   InChI=1/C21H27NO3/c1-3-17(14-16-10-6-4-7-11-16)22-19(23)18-15(2)20(24)25-21(18)12-8-5-9-13-21/h4,6-7,10-11,17H,3,5,8-9,12-14H2,1-2H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -4.68197  SlogP: 3.70007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381448  Sterimol/B1: 2.27776  Sterimol/B2: 3.3274  Sterimol/B3: 6.16323
  Sterimol/B4: 8.81033  Sterimol/L: 12.9722 
 
 Surface and Volume Properties
  Accessible surface: 570.567  Positive charged surface: 366.928  Negative charged surface: 203.639  Volume: 346.75
  Hydrophobic surface: 484.775  Hydrophilic surface: 85.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.