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CHEMDIV-ZINC00151456

 MMsINC code: MMs00834930
Type: Neutral
Formula: C14H17NO3
SMILES:   O=C1N(CC(C1)C(O)=O)c1c(cccc1C)CC
InChI:   InChI=1/C14H17NO3/c1-3-10-6-4-5-9(2)13(10)15-8-11(14(17)18)7-12(15)16/h4-6,11H,3,7-8H2,1-2H3,(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.10022  SlogP: 1.99489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159526  Sterimol/B1: 2.44314  Sterimol/B2: 3.28514  Sterimol/B3: 4.46722
  Sterimol/B4: 7.93582  Sterimol/L: 13.422 
 
 Surface and Volume Properties
  Accessible surface: 451.943  Positive charged surface: 273.772  Negative charged surface: 178.17  Volume: 241.875
  Hydrophobic surface: 317.584  Hydrophilic surface: 134.359
 
 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


MMs00834931
CHEMDIV-ZINC00151456