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ENAMINE-ZINC03498395

 MMsINC code: MMs01475384
Type: Neutral
Formula: C21H24N2O7
SMILES:   O(C)c1cc(C(OCC(=O)NC(CCc2ccccc2)C)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C21H24N2O7/c1-14(9-10-15-7-5-4-6-8-15)22-20(24)13-30-21(25)16-11-18(28-2)19(29-3)12-17(16)23(26)27/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -5.18852  SlogP: 2.90627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598871  Sterimol/B1: 2.29154  Sterimol/B2: 3.2558  Sterimol/B3: 7.19594
  Sterimol/B4: 8.01179  Sterimol/L: 22.1433 
 
 Surface and Volume Properties
  Accessible surface: 727.849  Positive charged surface: 467.446  Negative charged surface: 260.403  Volume: 384.875
  Hydrophobic surface: 554.063  Hydrophilic surface: 173.786
 
 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.