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ASINEX-ZINC04503344

 MMsINC code: MMs00344766
Type: Neutral
Formula: C11H15NO3
SMILES:   o1cccc1CN1CC(CCC1)C(O)=O
InChI:   InChI=1/C11H15NO3/c13-11(14)9-3-1-5-12(7-9)8-10-4-2-6-15-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.3126  SlogP: 1.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940261  Sterimol/B1: 2.22055  Sterimol/B2: 3.35104  Sterimol/B3: 4.18062
  Sterimol/B4: 4.64573  Sterimol/L: 13.522 
 
 Surface and Volume Properties
  Accessible surface: 419.445  Positive charged surface: 274.422  Negative charged surface: 145.023  Volume: 202.375
  Hydrophobic surface: 314.551  Hydrophilic surface: 104.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.