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ACROSORGANICS-ZINC00388581

 MMsINC code: MMs00007077
Type: Ionized
Formula: C9H10NO2-
SMILES:   O=C([O-])c1cc(N(C)C)ccc1
InChI:   InChI=1/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.184 g/mol  logS: -1.54214  SlogP: 0.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259658  Sterimol/B1: 2.37959  Sterimol/B2: 2.38021  Sterimol/B3: 3.73949
  Sterimol/B4: 5.18513  Sterimol/L: 11.4159 
 
 Surface and Volume Properties
  Accessible surface: 355.128  Positive charged surface: 223.414  Negative charged surface: 131.714  Volume: 165
  Hydrophobic surface: 266.837  Hydrophilic surface: 88.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00007076
ACROSORGANICS-ZINC00388581