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PUBCHEM-ZINC03757235

 MMsINC code: MMs03071781
Type: Ionized
Formula: C16H18NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C(C)C)C(C)C
InChI:   InChI=1/C16H19NO2/c1-9(2)11-5-6-14-12(7-11)13(16(18)19)8-15(17-14)10(3)4/h5-10H,1-4H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -4.42456  SlogP: 2.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803722  Sterimol/B1: 2.41909  Sterimol/B2: 4.12538  Sterimol/B3: 4.911
  Sterimol/B4: 5.68974  Sterimol/L: 14.3927 
 
 Surface and Volume Properties
  Accessible surface: 504.504  Positive charged surface: 305.136  Negative charged surface: 194.367  Volume: 264.375
  Hydrophobic surface: 333.564  Hydrophilic surface: 170.94
 
 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:


MMs03071780
PUBCHEM-ZINC03757235