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ENAMINE-ZINC04870119

 MMsINC code: MMs01560555
Type: Neutral
Formula: C20H25NO5
SMILES:   O(C(=O)c1ccc(NC(=O)COC(=O)CC2C3CC(C2)CC3)cc1)CC
InChI:   InChI=1/C20H25NO5/c1-2-25-20(24)14-5-7-17(8-6-14)21-18(22)12-26-19(23)11-16-10-13-3-4-15(16)9-13/h5-8,13,15-16H,2-4,9-12H2,1H3,(H,21,22)/t13-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -5.80045  SlogP: 3.1713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214734  Sterimol/B1: 2.86957  Sterimol/B2: 3.66282  Sterimol/B3: 4.11358
  Sterimol/B4: 4.18815  Sterimol/L: 23.3523 
 
 Surface and Volume Properties
  Accessible surface: 668.697  Positive charged surface: 465.834  Negative charged surface: 202.863  Volume: 348.75
  Hydrophobic surface: 529.821  Hydrophilic surface: 138.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.