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PUBCHEM-ZINC03589658

 MMsINC code: MMs03017919
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C)c1cc2c(cc1OC)CCNC2C(O)c1ccccc1
InChI:   InChI=1/C18H21NO3/c1-21-15-10-13-8-9-19-17(14(13)11-16(15)22-2)18(20)12-6-4-3-5-7-12/h3-7,10-11,17-20H,8-9H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.97537  SlogP: 2.81517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599514  Sterimol/B1: 3.35144  Sterimol/B2: 3.65107  Sterimol/B3: 4.46945
  Sterimol/B4: 6.81608  Sterimol/L: 16.4057 
 
 Surface and Volume Properties
  Accessible surface: 541.021  Positive charged surface: 402.485  Negative charged surface: 138.537  Volume: 295.375
  Hydrophobic surface: 483.859  Hydrophilic surface: 57.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03017920
PUBCHEM-ZINC03589658