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APOLLO-ZINC00132490

 MMsINC code: MMs00043345
Type: Neutral
Formula: C12H15NO6
SMILES:   O(C(=O)C)c1[nH]c(C)c(C(OC)=O)c1CC(OC)=O
InChI:   InChI=1/C12H15NO6/c1-6-10(12(16)18-4)8(5-9(15)17-3)11(13-6)19-7(2)14/h13H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=58.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.253 g/mol  logS: -1.6312  SlogP: 0.75049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113678  Sterimol/B1: 2.16641  Sterimol/B2: 2.19228  Sterimol/B3: 4.36332
  Sterimol/B4: 10.2756  Sterimol/L: 13.6227 
 
 Surface and Volume Properties
  Accessible surface: 514.504  Positive charged surface: 365.522  Negative charged surface: 148.982  Volume: 244.5
  Hydrophobic surface: 397.2  Hydrophilic surface: 117.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.