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NANOSIN-ZINC01504656

 MMsINC code: MMs02194633
Type: Neutral
Formula: C12H11NO4
SMILES:   o1nc(cc1)CC(=O)c1ccc(O)c(C)c1O
InChI:   InChI=1/C12H11NO4/c1-7-10(14)3-2-9(12(7)16)11(15)6-8-4-5-17-13-8/h2-5,14,16H,6H2,1H3

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Potential Energy
Epot(MMFF94)=72.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -1.755  SlogP: 1.81959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303096  Sterimol/B1: 2.47383  Sterimol/B2: 2.83078  Sterimol/B3: 3.2349
  Sterimol/B4: 5.86955  Sterimol/L: 14.1945 
 
 Surface and Volume Properties
  Accessible surface: 434.153  Positive charged surface: 238.521  Negative charged surface: 195.632  Volume: 209
  Hydrophobic surface: 310.205  Hydrophilic surface: 123.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.