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PUBCHEM-ZINC03601686

 MMsINC code: MMs03019051
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=O)C(C)c1ccc(NCCC)cc1
InChI:   InChI=1/C12H17NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.94296  SlogP: 2.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630646  Sterimol/B1: 2.2014  Sterimol/B2: 3.60089  Sterimol/B3: 3.64136
  Sterimol/B4: 5.31641  Sterimol/L: 14.9263 
 
 Surface and Volume Properties
  Accessible surface: 454.523  Positive charged surface: 306.659  Negative charged surface: 147.864  Volume: 217.5
  Hydrophobic surface: 305.291  Hydrophilic surface: 149.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03019052
PUBCHEM-ZINC03601686