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ENAMINE-ZINC03509541

 MMsINC code: MMs01481877
Type: Neutral
Formula: C21H24N2O7
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C21H24N2O7/c1-14-10-17(15(2)22(14)11-16-6-5-9-28-16)19(24)12-30-21(25)13-29-20-8-4-3-7-18(20)23(26)27/h3-4,7-8,10,16H,5-6,9,11-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -4.39194  SlogP: 3.26344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248336  Sterimol/B1: 2.35375  Sterimol/B2: 3.66325  Sterimol/B3: 4.27894
  Sterimol/B4: 7.71667  Sterimol/L: 21.8016 
 
 Surface and Volume Properties
  Accessible surface: 705.62  Positive charged surface: 438.24  Negative charged surface: 267.381  Volume: 382.875
  Hydrophobic surface: 552.275  Hydrophilic surface: 153.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.