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PUBCHEM-ZINC02556528

 MMsINC code: MMs02900485
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)CCC
InChI:   InChI=1/C12H15NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.57105  SlogP: 1.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943072  Sterimol/B1: 2.36512  Sterimol/B2: 2.90402  Sterimol/B3: 3.54182
  Sterimol/B4: 7.31604  Sterimol/L: 13.2099 
 
 Surface and Volume Properties
  Accessible surface: 448.852  Positive charged surface: 268.391  Negative charged surface: 180.461  Volume: 219
  Hydrophobic surface: 307.586  Hydrophilic surface: 141.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02900486
PUBCHEM-ZINC02556528