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AURORAFEINCHEMIE-ZINC00155739

 MMsINC code: MMs00446016
Type: Neutral
Formula: C11H15NO3
SMILES:   Oc1ccc(cc1)CC(N)C(OCC)=O
InChI:   InChI=1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.4847  SlogP: 0.82507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397786  Sterimol/B1: 2.85758  Sterimol/B2: 2.91638  Sterimol/B3: 3.05136
  Sterimol/B4: 5.23864  Sterimol/L: 14.9175 
 
 Surface and Volume Properties
  Accessible surface: 442.084  Positive charged surface: 290.086  Negative charged surface: 151.997  Volume: 206.25
  Hydrophobic surface: 289.241  Hydrophilic surface: 152.843
 
 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


MMs00446017
AURORAFEINCHEMIE-ZINC00155739