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MDPI-ZINC03847422

 MMsINC code: MMs02180940
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cc2c(cc1O)CCN(C)C2CC
InChI:   InChI=1/C13H19NO2/c1-4-11-10-8-13(16-3)12(15)7-9(10)5-6-14(11)2/h7-8,11,15H,4-6H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.65761  SlogP: 2.43527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130553  Sterimol/B1: 1.969  Sterimol/B2: 2.47724  Sterimol/B3: 4.71085
  Sterimol/B4: 6.62805  Sterimol/L: 12.1282 
 
 Surface and Volume Properties
  Accessible surface: 433.326  Positive charged surface: 348.508  Negative charged surface: 84.8179  Volume: 229.25
  Hydrophobic surface: 356.187  Hydrophilic surface: 77.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02180941
MDPI-ZINC03847422