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NCID-ZINC00154802

 MMsINC code: MMs02213573
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1ccc(cc1)C(O)C(N)C
InChI:   InChI=1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2827 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: 0.0985523  Sterimol/B1: 2.94311  Sterimol/B2: 3.41644  Sterimol/B3: 3.68852
  Sterimol/B4: 4.11281  Sterimol/L: 11.7685 
 
 Surface and Volume Properties
  Accessible surface: 369.519  Positive charged surface: 238.703  Negative charged surface: 130.816  Volume: 167.875
  Hydrophobic surface: 219.831  Hydrophilic surface: 149.688
 
 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


MMs02213574
NCID-ZINC00154802