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PUBCHEM-ZINC05845978

 MMsINC code: MMs03413597
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)c1cc(ccc1)C(=O)N(CC)CC
InChI:   InChI=1/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)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)=58.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.04884  SlogP: 1.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629611  Sterimol/B1: 2.62172  Sterimol/B2: 3.59522  Sterimol/B3: 4.16977
  Sterimol/B4: 5.04756  Sterimol/L: 13.1407 
 
 Surface and Volume Properties
  Accessible surface: 429.011  Positive charged surface: 271.212  Negative charged surface: 157.799  Volume: 218.25
  Hydrophobic surface: 275.06  Hydrophilic surface: 153.951
 
 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


MMs03413598
PUBCHEM-ZINC05845978