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ENAMINE-ZINC03451718

 MMsINC code: MMs01451106
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C(=O)c1cccc(C)c1C)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H23NO3/c1-14-7-5-11-17(15(14)2)21(24)25-13-20(23)22-19-12-6-9-16-8-3-4-10-18(16)19/h3-5,7-8,10-11,19H,6,9,12-13H2,1-2H3,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.55578  SlogP: 3.74951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562006  Sterimol/B1: 3.2222  Sterimol/B2: 4.44491  Sterimol/B3: 4.72633
  Sterimol/B4: 5.10577  Sterimol/L: 18.2876 
 
 Surface and Volume Properties
  Accessible surface: 611.451  Positive charged surface: 394.132  Negative charged surface: 217.319  Volume: 334.625
  Hydrophobic surface: 546.831  Hydrophilic surface: 64.62
 
 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.