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AURORAFEINCHEMIE-ZINC00057409

 MMsINC code: MMs00445676
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1ccc(OC)cc1C(O)C(N)C
InChI:   InChI=1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/t7-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.27523  SlogP: 1.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102225  Sterimol/B1: 2.33977  Sterimol/B2: 2.39216  Sterimol/B3: 4.5763
  Sterimol/B4: 7.58449  Sterimol/L: 12.3031 
 
 Surface and Volume Properties
  Accessible surface: 428.523  Positive charged surface: 333.066  Negative charged surface: 95.4566  Volume: 212.375
  Hydrophobic surface: 305.276  Hydrophilic surface: 123.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00445677
AURORAFEINCHEMIE-ZINC00057409