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APOLLO-ZINC03078849

 MMsINC code: MMs00055738
Type: Neutral
Formula: C11H15NO4
SMILES:   O(C(=O)C(n1cccc1)CCC(OC)=O)C
InChI:   InChI=1/C11H15NO4/c1-15-10(13)6-5-9(11(14)16-2)12-7-3-4-8-12/h3-4,7-9H,5-6H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -0.62214  SlogP: 1.2509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101475  Sterimol/B1: 3.29599  Sterimol/B2: 3.76777  Sterimol/B3: 4.01466
  Sterimol/B4: 6.07398  Sterimol/L: 14.3511 
 
 Surface and Volume Properties
  Accessible surface: 463.013  Positive charged surface: 334.776  Negative charged surface: 128.236  Volume: 219.25
  Hydrophobic surface: 364.258  Hydrophilic surface: 98.755
 
 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.