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KEYORGANICS-ZINC04014660

 MMsINC code: MMs02116257
Type: Neutral
Formula: C19H19NO3
SMILES:   O=C1N(Cc2c1cccc2)C(CC(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C19H19NO3/c1-2-13-7-9-14(10-8-13)17(11-18(21)22)20-12-15-5-3-4-6-16(15)19(20)23/h3-10,17H,2,11-12H2,1H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.18222  SlogP: 3.78267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127837  Sterimol/B1: 3.28393  Sterimol/B2: 3.75895  Sterimol/B3: 4.63022
  Sterimol/B4: 7.01827  Sterimol/L: 15.738 
 
 Surface and Volume Properties
  Accessible surface: 564.051  Positive charged surface: 331.519  Negative charged surface: 232.532  Volume: 302
  Hydrophobic surface: 421.626  Hydrophilic surface: 142.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02116258
KEYORGANICS-ZINC04014660