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APOLLO-ZINC02568774

 MMsINC code: MMs00054400
Type: Neutral
Formula: C13H19NO4
SMILES:   O(C(=O)C(n1cccc1)CCC(OCC)=O)CC
InChI:   InChI=1/C13H19NO4/c1-3-17-12(15)8-7-11(13(16)18-4-2)14-9-5-6-10-14/h5-6,9-11H,3-4,7-8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=21.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.27656  SlogP: 2.0311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613544  Sterimol/B1: 3.26278  Sterimol/B2: 3.83581  Sterimol/B3: 3.85964
  Sterimol/B4: 5.97919  Sterimol/L: 16.9092 
 
 Surface and Volume Properties
  Accessible surface: 531.744  Positive charged surface: 363.203  Negative charged surface: 168.541  Volume: 255.625
  Hydrophobic surface: 395.956  Hydrophilic surface: 135.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.