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ENAMINE-ZINC04580021

 MMsINC code: MMs01548577
Type: Neutral
Formula: C22H25NO4
SMILES:   O1c2cc(OCC(=O)NCC34CC5CC(C3)CC(C4)C5)ccc2C=CC1=O
InChI:   InChI=1/C22H25NO4/c24-20(12-26-18-3-1-17-2-4-21(25)27-19(17)8-18)23-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,8,14-16H,5-7,9-13H2,(H,23,24)/t14-,15+,16-,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -6.71167  SlogP: 3.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035275  Sterimol/B1: 2.64512  Sterimol/B2: 3.62345  Sterimol/B3: 3.62565
  Sterimol/B4: 5.67376  Sterimol/L: 19.6422 
 
 Surface and Volume Properties
  Accessible surface: 622.107  Positive charged surface: 416.184  Negative charged surface: 205.923  Volume: 346.125
  Hydrophobic surface: 510.648  Hydrophilic surface: 111.459
 
 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.