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ENAMINE-ZINC04331885

 MMsINC code: MMs01538466
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)NC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C22H29NO4/c1-14(2)27-19-5-3-18(4-6-19)21(25)26-13-20(24)23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,24)/t15-,16+,17-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -5.47046  SlogP: 3.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033161  Sterimol/B1: 2.62184  Sterimol/B2: 4.36941  Sterimol/B3: 4.47442
  Sterimol/B4: 4.79703  Sterimol/L: 20.4064 
 
 Surface and Volume Properties
  Accessible surface: 653.477  Positive charged surface: 470.397  Negative charged surface: 183.08  Volume: 367.75
  Hydrophobic surface: 537.233  Hydrophilic surface: 116.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.