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PUBCHEM-ZINC05311788

 MMsINC code: MMs03237391
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C12H15NO3/c1-3-13(4-2)10-7-5-9(6-8-10)11(14)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.26746  SlogP: 1.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643189  Sterimol/B1: 2.17911  Sterimol/B2: 2.4467  Sterimol/B3: 3.89997
  Sterimol/B4: 6.41889  Sterimol/L: 13.0787 
 
 Surface and Volume Properties
  Accessible surface: 436.489  Positive charged surface: 268.687  Negative charged surface: 167.802  Volume: 219.75
  Hydrophobic surface: 239.71  Hydrophilic surface: 196.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03237392
PUBCHEM-ZINC05311788