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ENAMINE-ZINC04333633

 MMsINC code: MMs01538709
Type: Neutral
Formula: C21H24N2O7
SMILES:   O(CC(C)C)c1ccc(cc1OC)C(OC(C(=O)Nc1ccccc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C21H24N2O7/c1-13(2)12-29-18-10-9-15(11-19(18)28-4)21(25)30-14(3)20(24)22-16-7-5-6-8-17(16)23(26)27/h5-11,13-14H,12H2,1-4H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -5.71199  SlogP: 3.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414216  Sterimol/B1: 2.6307  Sterimol/B2: 3.81203  Sterimol/B3: 4.19459
  Sterimol/B4: 9.05666  Sterimol/L: 19.886 
 
 Surface and Volume Properties
  Accessible surface: 722.494  Positive charged surface: 441.021  Negative charged surface: 281.473  Volume: 382.75
  Hydrophobic surface: 522.728  Hydrophilic surface: 199.766
 
 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.