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PUBCHEM-ZINC06071252

 MMsINC code: MMs03524089
Type: Neutral
Formula: C19H25NO2
SMILES:   Oc1cc(ccc1C)C(O)C(NCCCc1ccccc1)C
InChI:   InChI=1/C19H25NO2/c1-14-10-11-17(13-18(14)21)19(22)15(2)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19-22H,6,9,12H2,1-2H3/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.07971  SlogP: 3.44039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830983  Sterimol/B1: 1.969  Sterimol/B2: 3.58877  Sterimol/B3: 3.73868
  Sterimol/B4: 9.59602  Sterimol/L: 15.4706 
 
 Surface and Volume Properties
  Accessible surface: 593.919  Positive charged surface: 380.357  Negative charged surface: 213.562  Volume: 317.125
  Hydrophobic surface: 493.25  Hydrophilic surface: 100.669
 
 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


MMs03524090
PUBCHEM-ZINC06071252