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PUBCHEM-ZINC05966655

 MMsINC code: MMs03466439
Type: Neutral
Formula: C17H21NO3
SMILES:   O1C=2C3(CC(O)CC=2)CCN(Cc2cc(OC)cc1c23)C
InChI:   InChI=1/C17H21NO3/c1-18-6-5-17-9-12(19)3-4-15(17)21-14-8-13(20-2)7-11(10-18)16(14)17/h4,7-8,12,19H,3,5-6,9-10H2,1-2H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.56226  SlogP: 2.4659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133161  Sterimol/B1: 2.23759  Sterimol/B2: 3.3171  Sterimol/B3: 3.9564
  Sterimol/B4: 8.87531  Sterimol/L: 14.0843 
 
 Surface and Volume Properties
  Accessible surface: 490.197  Positive charged surface: 385.103  Negative charged surface: 105.094  Volume: 277.875
  Hydrophobic surface: 412.943  Hydrophilic surface: 77.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03466440
PUBCHEM-ZINC05966655