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PUBCHEM-ZINC03757299

 MMsINC code: MMs03071863
Type: Ionized
Formula: C16H18NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)CC
InChI:   InChI=1/C16H19NO2/c1-4-10(3)11-6-7-15-13(8-11)14(16(18)19)9-12(5-2)17-15/h6-10H,4-5H2,1-3H3,(H,18,19)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -4.73801  SlogP: 2.67417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658624  Sterimol/B1: 3.34134  Sterimol/B2: 3.3823  Sterimol/B3: 3.86012
  Sterimol/B4: 6.37155  Sterimol/L: 15.3875 
 
 Surface and Volume Properties
  Accessible surface: 508.657  Positive charged surface: 309.062  Negative charged surface: 194.002  Volume: 263.375
  Hydrophobic surface: 351.623  Hydrophilic surface: 157.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03071862
PUBCHEM-ZINC03757299