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ACROSORGANICS-ZINC02511837

 MMsINC code: MMs00013757
Type: Neutral
Formula: C12H13NO2
SMILES:   O=C1N(CC=C1)C(CO)c1ccccc1
InChI:   InChI=1/C12H13NO2/c14-9-11(10-5-2-1-3-6-10)13-8-4-7-12(13)15/h1-7,11,14H,8-9H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -1.87714  SlogP: 1.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232402  Sterimol/B1: 3.156  Sterimol/B2: 3.31327  Sterimol/B3: 4.23053
  Sterimol/B4: 5.32032  Sterimol/L: 11.5499 
 
 Surface and Volume Properties
  Accessible surface: 401.3  Positive charged surface: 256.798  Negative charged surface: 144.502  Volume: 202.5
  Hydrophobic surface: 299.039  Hydrophilic surface: 102.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.