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ACDBLOCKS-ZINC03676803

 MMsINC code: MMs00001255
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(N)c1cc(ccc1C)C
InChI:   InChI=1/C10H13NO2/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.99348  SlogP: 1.48334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148521  Sterimol/B1: 3.00706  Sterimol/B2: 3.48737  Sterimol/B3: 3.72156
  Sterimol/B4: 5.19156  Sterimol/L: 10.5512 
 
 Surface and Volume Properties
  Accessible surface: 378.911  Positive charged surface: 232.241  Negative charged surface: 146.67  Volume: 179.25
  Hydrophobic surface: 242.171  Hydrophilic surface: 136.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00001256
ACDBLOCKS-ZINC03676803