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PUBCHEM-ZINC00399107

 MMsINC code: MMs02675030
Type: Ionized
Formula: C14H14NO3-
SMILES:   O=C1N(C)C(=Cc2c1cccc2)CCCC(=O)[O-]
InChI:   InChI=1/C14H15NO3/c1-15-11(6-4-8-13(16)17)9-10-5-2-3-7-12(10)14(15)18/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.27 g/mol  logS: -2.34069  SlogP: 1.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594458  Sterimol/B1: 2.38952  Sterimol/B2: 2.89263  Sterimol/B3: 4.21185
  Sterimol/B4: 6.93523  Sterimol/L: 15.0874 
 
 Surface and Volume Properties
  Accessible surface: 458.831  Positive charged surface: 268.278  Negative charged surface: 190.553  Volume: 236.25
  Hydrophobic surface: 324.807  Hydrophilic surface: 134.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02675029
PUBCHEM-ZINC00399107