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ACROSORGANICS-ZINC04257835

 MMsINC code: MMs00016845
Type: Neutral
Formula: C10H11NO4
SMILES:   OC(=O)CCCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -2.60312  SlogP: 2.00207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780606  Sterimol/B1: 2.41986  Sterimol/B2: 2.78309  Sterimol/B3: 4.08441
  Sterimol/B4: 4.81473  Sterimol/L: 14.3514 
 
 Surface and Volume Properties
  Accessible surface: 415.952  Positive charged surface: 212.904  Negative charged surface: 203.048  Volume: 190
  Hydrophobic surface: 233.331  Hydrophilic surface: 182.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00016846
ACROSORGANICS-ZINC04257835