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ENAMINE-ZINC02533926

 MMsINC code: MMs01251661
Type: Neutral
Formula: C9H13NO
SMILES:   O(C)c1cc(ccc1)CNC
InChI:   InChI=1/C9H13NO/c1-10-7-8-4-3-5-9(6-8)11-2/h3-6,10H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.17576  SlogP: 1.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470742  Sterimol/B1: 2.43683  Sterimol/B2: 2.88949  Sterimol/B3: 3.19812
  Sterimol/B4: 4.96054  Sterimol/L: 12.1682 
 
 Surface and Volume Properties
  Accessible surface: 373.984  Positive charged surface: 294.586  Negative charged surface: 79.3984  Volume: 165.75
  Hydrophobic surface: 335.598  Hydrophilic surface: 38.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01251662
ENAMINE-ZINC02533926