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CHEMBLOCK-ZINC04245238

 MMsINC code: MMs00546837
Type: Neutral
Formula: C11H11NO2
SMILES:   o1c(ccc1CO)-c1ccccc1N
InChI:   InChI=1/C11H11NO2/c12-10-4-2-1-3-9(10)11-6-5-8(7-13)14-11/h1-6,13H,7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -3.02353  SlogP: 2.2875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070206  Sterimol/B1: 2.59108  Sterimol/B2: 2.69538  Sterimol/B3: 3.63276
  Sterimol/B4: 5.47686  Sterimol/L: 12.8718 
 
 Surface and Volume Properties
  Accessible surface: 397.08  Positive charged surface: 248.192  Negative charged surface: 148.888  Volume: 186.25
  Hydrophobic surface: 278.812  Hydrophilic surface: 118.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.