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PUBCHEM-ZINC00355048

 MMsINC code: MMs02661580
Type: Ionized
Formula: C15H16NO3-
SMILES:   O=C(Nc1ccc(cc1)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C15H17NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-3,6-9,12-13H,4-5H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.297 g/mol  logS: -2.24864  SlogP: 1.26582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820065  Sterimol/B1: 3.42294  Sterimol/B2: 3.62006  Sterimol/B3: 3.88922
  Sterimol/B4: 5.39544  Sterimol/L: 13.7596 
 
 Surface and Volume Properties
  Accessible surface: 475.554  Positive charged surface: 282.494  Negative charged surface: 193.06  Volume: 252.25
  Hydrophobic surface: 362.791  Hydrophilic surface: 112.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02661579
PUBCHEM-ZINC00355048