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FDA-ZINC00018079

 MMsINC code: MMs01725023
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1cc(ccc1)C(O)C(N)C
InChI:   InChI=1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.81252  SlogP: 0.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132976  Sterimol/B1: 2.37899  Sterimol/B2: 3.081  Sterimol/B3: 4.50766
  Sterimol/B4: 4.63745  Sterimol/L: 10.7484 
 
 Surface and Volume Properties
  Accessible surface: 358.586  Positive charged surface: 232.352  Negative charged surface: 126.234  Volume: 166.375
  Hydrophobic surface: 194.48  Hydrophilic surface: 164.106
 
 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


MMs01725024
FDA-ZINC00018079