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PUBCHEM-ZINC02019507

 MMsINC code: MMs02855133
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCN(C1)C
InChI:   InChI=1/C19H21NO3/c1-20-13-12-17(14-20)23-18(21)19(22,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,22H,12-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.58047  SlogP: 2.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154008  Sterimol/B1: 3.47217  Sterimol/B2: 4.86516  Sterimol/B3: 5.18841
  Sterimol/B4: 5.93985  Sterimol/L: 14.9244 
 
 Surface and Volume Properties
  Accessible surface: 566.722  Positive charged surface: 386.042  Negative charged surface: 180.679  Volume: 310.375
  Hydrophobic surface: 519.737  Hydrophilic surface: 46.985
 
 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


MMs02855134
PUBCHEM-ZINC02019507