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AURORAFEINCHEMIE-ZINC06663996

 MMsINC code: MMs00477245
Type: Neutral
Formula: C21H22N2O7
SMILES:   O1c2c(cc([N+](=O)[O-])cc2COC(=O)C(NC(=O)c2ccccc2)C(C)C)COC1
InChI:   InChI=1/C21H22N2O7/c1-13(2)18(22-20(24)14-6-4-3-5-7-14)21(25)29-11-16-9-17(23(26)27)8-15-10-28-12-30-19(15)16/h3-9,13,18H,10-12H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -5.24898  SlogP: 3.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266269  Sterimol/B1: 2.6094  Sterimol/B2: 3.22313  Sterimol/B3: 3.91129
  Sterimol/B4: 8.0203  Sterimol/L: 19.17 
 
 Surface and Volume Properties
  Accessible surface: 662.652  Positive charged surface: 389.783  Negative charged surface: 272.869  Volume: 371.625
  Hydrophobic surface: 448.789  Hydrophilic surface: 213.863
 
 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.