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PUBCHEM-ZINC01650600

 MMsINC code: MMs02817740
Type: Neutral
Formula: C9H11NO3
SMILES:   O1CCC(O)C1(O)c1ncccc1
InChI:   InChI=1/C9H11NO3/c11-8-4-6-13-9(8,12)7-3-1-2-5-10-7/h1-3,5,8,11-12H,4,6H2/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.39735  SlogP: 0.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924257  Sterimol/B1: 2.80158  Sterimol/B2: 2.95743  Sterimol/B3: 3.4937
  Sterimol/B4: 4.99977  Sterimol/L: 11.0695 
 
 Surface and Volume Properties
  Accessible surface: 363.783  Positive charged surface: 267.265  Negative charged surface: 96.5182  Volume: 169.125
  Hydrophobic surface: 280.039  Hydrophilic surface: 83.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.