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ENAMINE-ZINC04581232

 MMsINC code: MMs01549159
Type: Neutral
Formula: C19H26N2O7
SMILES:   O(C)c1cc(C(OCC(=O)NC2CCCC(C)C2C)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C19H26N2O7/c1-11-6-5-7-14(12(11)2)20-18(22)10-28-19(23)13-8-16(26-3)17(27-4)9-15(13)21(24)25/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,22)/t11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.424 g/mol  logS: -5.0183  SlogP: 2.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597603  Sterimol/B1: 3.53703  Sterimol/B2: 4.97308  Sterimol/B3: 5.30561
  Sterimol/B4: 6.10585  Sterimol/L: 20.258 
 
 Surface and Volume Properties
  Accessible surface: 671.854  Positive charged surface: 469.688  Negative charged surface: 202.166  Volume: 364.125
  Hydrophobic surface: 481.14  Hydrophilic surface: 190.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.