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CHEMDIV-ZINC00266683

 MMsINC code: MMs00848352
Type: Neutral
Formula: C13H15NO3
SMILES:   O=C1N(CC(C1)C(O)=O)c1ccccc1CC
InChI:   InChI=1/C13H15NO3/c1-2-9-5-3-4-6-11(9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -1.93975  SlogP: 1.68647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139673  Sterimol/B1: 2.42908  Sterimol/B2: 3.66215  Sterimol/B3: 3.73456
  Sterimol/B4: 7.17221  Sterimol/L: 13.4099 
 
 Surface and Volume Properties
  Accessible surface: 436.43  Positive charged surface: 264.353  Negative charged surface: 172.077  Volume: 225.75
  Hydrophobic surface: 295.397  Hydrophilic surface: 141.033
 
 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


MMs00848353
CHEMDIV-ZINC00266683