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PUBCHEM-ZINC06091295

 MMsINC code: MMs03537281
Type: Neutral
Formula: C9H11NO2
SMILES:   Oc1cc(O)cc2CC(N)Cc12
InChI:   InChI=1/C9H11NO2/c10-6-1-5-2-7(11)4-9(12)8(5)3-6/h2,4,6,11-12H,1,3,10H2/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.57124  SlogP: 0.52364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652474  Sterimol/B1: 2.39774  Sterimol/B2: 2.5646  Sterimol/B3: 3.17311
  Sterimol/B4: 5.90215  Sterimol/L: 10.9449 
 
 Surface and Volume Properties
  Accessible surface: 355.211  Positive charged surface: 245  Negative charged surface: 110.211  Volume: 159.375
  Hydrophobic surface: 195.912  Hydrophilic surface: 159.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03537282
PUBCHEM-ZINC06091295