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CHEMBLOCK-ZINC04343496

 MMsINC code: MMs00548101
Type: Neutral
Formula: C12H13NO3
SMILES:   o1nc(cc1CO)-c1ccc(OCC)cc1
InChI:   InChI=1/C12H13NO3/c1-2-15-10-5-3-9(4-6-10)12-7-11(8-14)16-13-12/h3-7,14H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.72794  SlogP: 2.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152617  Sterimol/B1: 2.45713  Sterimol/B2: 2.46651  Sterimol/B3: 2.8138
  Sterimol/B4: 4.83633  Sterimol/L: 15.7489 
 
 Surface and Volume Properties
  Accessible surface: 448.091  Positive charged surface: 274.821  Negative charged surface: 173.27  Volume: 213
  Hydrophobic surface: 323.772  Hydrophilic surface: 124.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.