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PUBCHEM-ZINC03040532

 MMsINC code: MMs02984652
Type: Neutral
Formula: C11H15NO4
SMILES:   OC(=O)c1ccc(N(CCO)CCO)cc1
InChI:   InChI=1/C11H15NO4/c13-7-5-12(6-8-14)10-3-1-9(2-4-10)11(15)16/h1-4,13-14H,5-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -0.87661  SlogP: 0.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118976  Sterimol/B1: 2.65105  Sterimol/B2: 3.29452  Sterimol/B3: 4.09496
  Sterimol/B4: 5.77936  Sterimol/L: 12.3001 
 
 Surface and Volume Properties
  Accessible surface: 429.497  Positive charged surface: 309.284  Negative charged surface: 120.213  Volume: 215
  Hydrophobic surface: 234.683  Hydrophilic surface: 194.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02984653
PUBCHEM-ZINC03040532