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PUBCHEM-ZINC06655209

 MMsINC code: MMs03834953
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)CC)Cc1ccccc1
InChI:   InChI=1/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.79745  SlogP: 1.20847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156753  Sterimol/B1: 2.46966  Sterimol/B2: 2.77949  Sterimol/B3: 4.14726
  Sterimol/B4: 7.89361  Sterimol/L: 11.557 
 
 Surface and Volume Properties
  Accessible surface: 444.161  Positive charged surface: 271.68  Negative charged surface: 172.481  Volume: 217.875
  Hydrophobic surface: 306.707  Hydrophilic surface: 137.454
 
 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


MMs03834954
PUBCHEM-ZINC06655209