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CHEMDIV-ZINC06724960

 MMsINC code: MMs01002025
Type: Neutral
Formula: C14H15NO3
SMILES:   O=C1N(C=C(c2c1cccc2)C(O)=O)CC(C)C
InChI:   InChI=1/C14H15NO3/c1-9(2)7-15-8-12(14(17)18)10-5-3-4-6-11(10)13(15)16/h3-6,8-9H,7H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -2.55617  SlogP: 2.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605344  Sterimol/B1: 2.41654  Sterimol/B2: 3.5465  Sterimol/B3: 4.07684
  Sterimol/B4: 6.64408  Sterimol/L: 13.0639 
 
 Surface and Volume Properties
  Accessible surface: 449.826  Positive charged surface: 273.197  Negative charged surface: 176.629  Volume: 236.25
  Hydrophobic surface: 303.395  Hydrophilic surface: 146.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01002026
CHEMDIV-ZINC06724960