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ASINEX-ZINC02299489

 MMsINC code: MMs00268227
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CCC)c1ccc(cc1)C1CC(=O)NC1=O
InChI:   InChI=1/C13H15NO3/c1-2-7-17-10-5-3-9(4-6-10)11-8-12(15)14-13(11)16/h3-6,11H,2,7-8H2,1H3,(H,14,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.46447  SlogP: 1.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573015  Sterimol/B1: 2.98986  Sterimol/B2: 3.22888  Sterimol/B3: 4.17792
  Sterimol/B4: 5.66165  Sterimol/L: 14.6568 
 
 Surface and Volume Properties
  Accessible surface: 466.714  Positive charged surface: 289.615  Negative charged surface: 177.099  Volume: 226
  Hydrophobic surface: 310.964  Hydrophilic surface: 155.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.