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CHEMSTAR-ZINC00588323

 MMsINC code: MMs01075958
Type: Neutral
Formula: C11H13NO3
SMILES:   o1cccc1\C=C\C(=O)N1CCOCC1
InChI:   InChI=1/C11H13NO3/c13-11(12-5-8-14-9-6-12)4-3-10-2-1-7-15-10/h1-4,7H,5-6,8-9H2/b4-3+

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Potential Energy
Epot(MMFF94)=41.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.97389  SlogP: 1.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333762  Sterimol/B1: 2.84816  Sterimol/B2: 3.15637  Sterimol/B3: 4.05226
  Sterimol/B4: 4.14307  Sterimol/L: 14.2855 
 
 Surface and Volume Properties
  Accessible surface: 422.699  Positive charged surface: 277.993  Negative charged surface: 144.707  Volume: 200.25
  Hydrophobic surface: 368.248  Hydrophilic surface: 54.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.