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PUBCHEM-ZINC03196822

 MMsINC code: MMs03007191
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCC(=O)N(CC)c1ccccc1
InChI:   InChI=1/C12H15NO3/c1-2-13(10-6-4-3-5-7-10)11(14)8-9-12(15)16/h3-7H,2,8-9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.56787  SlogP: 1.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117497  Sterimol/B1: 2.54326  Sterimol/B2: 2.81698  Sterimol/B3: 4.49693
  Sterimol/B4: 5.94748  Sterimol/L: 14.4716 
 
 Surface and Volume Properties
  Accessible surface: 450.243  Positive charged surface: 278.048  Negative charged surface: 172.195  Volume: 219
  Hydrophobic surface: 305.419  Hydrophilic surface: 144.824
 
 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


MMs03007192
PUBCHEM-ZINC03196822