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NCID-ZINC05369287

 MMsINC code: MMs02455392
Type: Neutral
Formula: C20H21NO5
SMILES:   O1C2C(CCCC2c2ccccc2OC)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H21NO5/c1-24-18-8-3-2-5-15(18)16-6-4-7-17-19(16)26-20(17)25-14-11-9-13(10-12-14)21(22)23/h2-3,5,8-12,16-17,19-20H,4,6-7H2,1H3/t16-,17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -5.29594  SlogP: 4.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123041  Sterimol/B1: 2.54154  Sterimol/B2: 4.36518  Sterimol/B3: 5.84905
  Sterimol/B4: 6.69695  Sterimol/L: 17.2075 
 
 Surface and Volume Properties
  Accessible surface: 607.351  Positive charged surface: 339.636  Negative charged surface: 227.086  Volume: 330.375
  Hydrophobic surface: 513.493  Hydrophilic surface: 93.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.