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IBS-ZINC02234860

 MMsINC code: MMs01811384
Type: Neutral
Formula: C11H15NO5
SMILES:   o1cccc1CNC(CC(O)=O)C(OCC)=O
InChI:   InChI=1/C11H15NO5/c1-2-16-11(15)9(6-10(13)14)12-7-8-4-3-5-17-8/h3-5,9,12H,2,6-7H2,1H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.243 g/mol  logS: -1.49009  SlogP: 1.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811343  Sterimol/B1: 3.04414  Sterimol/B2: 3.10973  Sterimol/B3: 3.22704
  Sterimol/B4: 6.13983  Sterimol/L: 14.8185 
 
 Surface and Volume Properties
  Accessible surface: 483.423  Positive charged surface: 296.047  Negative charged surface: 187.376  Volume: 222.625
  Hydrophobic surface: 322.871  Hydrophilic surface: 160.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.