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ACROSORGANICS-ZINC00056402

 MMsINC code: MMs00003095
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1ccc(cc1)C(O)C(NC)C
InChI:   InChI=1/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.8881  SlogP: 1.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106812  Sterimol/B1: 2.24824  Sterimol/B2: 2.30207  Sterimol/B3: 4.48727
  Sterimol/B4: 5.07605  Sterimol/L: 12.998 
 
 Surface and Volume Properties
  Accessible surface: 387.276  Positive charged surface: 266.195  Negative charged surface: 121.081  Volume: 185.375
  Hydrophobic surface: 264.54  Hydrophilic surface: 122.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00003096
ACROSORGANICS-ZINC00056402