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PUBCHEM-ZINC05762653

 MMsINC code: MMs03376043
Type: Neutral
Formula: C14H21NO2
SMILES:   OC1c2cc(O)ccc2CC(N(C)C)C1(C)C
InChI:   InChI=1/C14H21NO2/c1-14(2)12(15(3)4)7-9-5-6-10(16)8-11(9)13(14)17/h5-6,8,12-13,16-17H,7H2,1-4H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -1.48102  SlogP: 2.03357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154737  Sterimol/B1: 2.40759  Sterimol/B2: 3.60791  Sterimol/B3: 3.7722
  Sterimol/B4: 6.43476  Sterimol/L: 12.9628 
 
 Surface and Volume Properties
  Accessible surface: 437.102  Positive charged surface: 330.196  Negative charged surface: 106.907  Volume: 240.75
  Hydrophobic surface: 320.495  Hydrophilic surface: 116.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03376044
PUBCHEM-ZINC05762653