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ENAMINE-ZINC06790003

 MMsINC code: MMs01699215
Type: Neutral
Formula: C21H24N2O6
SMILES:   O1CCCOc2c1cc(cc2)C(NC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C(C)C
InChI:   InChI=1/C21H24N2O6/c1-13(2)20(14-5-8-18-19(12-14)29-10-4-9-28-18)22-21(24)15-6-7-17(27-3)16(11-15)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -5.32164  SlogP: 3.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510144  Sterimol/B1: 2.14586  Sterimol/B2: 2.3914  Sterimol/B3: 4.71826
  Sterimol/B4: 8.1497  Sterimol/L: 18.873 
 
 Surface and Volume Properties
  Accessible surface: 652.201  Positive charged surface: 421.16  Negative charged surface: 231.041  Volume: 367
  Hydrophobic surface: 494.553  Hydrophilic surface: 157.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.