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ENAMINE-ZINC04581155

 MMsINC code: MMs01549130
Type: Neutral
Formula: C20H26N2O7
SMILES:   O(C)c1cc(C(OC(C(=O)NCCC=2CCCCC=2)C)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C20H26N2O7/c1-13(19(23)21-10-9-14-7-5-4-6-8-14)29-20(24)15-11-17(27-2)18(28-3)12-16(15)22(25)26/h7,11-13H,4-6,8-10H2,1-3H3,(H,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.435 g/mol  logS: -5.12473  SlogP: 3.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289787  Sterimol/B1: 2.15744  Sterimol/B2: 3.43731  Sterimol/B3: 3.96158
  Sterimol/B4: 9.15572  Sterimol/L: 21.3737 
 
 Surface and Volume Properties
  Accessible surface: 708.039  Positive charged surface: 496.37  Negative charged surface: 211.669  Volume: 376.875
  Hydrophobic surface: 525.909  Hydrophilic surface: 182.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.