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ASINEX-ZINC00207815

 MMsINC code: MMs00092467
Type: Neutral
Formula: C12H15NO3
SMILES:   OC1CC(N(C1)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C12H15NO3/c14-10-6-11(12(15)16)13(8-10)7-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.40024  SlogP: 0.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127296  Sterimol/B1: 3.12715  Sterimol/B2: 3.88825  Sterimol/B3: 4.27063
  Sterimol/B4: 4.36121  Sterimol/L: 12.2451 
 
 Surface and Volume Properties
  Accessible surface: 427.036  Positive charged surface: 275.143  Negative charged surface: 151.893  Volume: 215.25
  Hydrophobic surface: 286.926  Hydrophilic surface: 140.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.