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COMGENEX-ZINC06704844

 MMsINC code: MMs01189121
Type: Neutral
Formula: C16H19NO4
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)CCOCC)C(O)=O
InChI:   InChI=1/C16H19NO4/c1-3-9-21-15-7-5-6-13-12(15)11-14(16(18)19)17(13)8-10-20-4-2/h3,5-7,11H,1,4,8-10H2,2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.70757  SlogP: 3.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497252  Sterimol/B1: 2.79264  Sterimol/B2: 3.86254  Sterimol/B3: 3.88843
  Sterimol/B4: 6.89364  Sterimol/L: 17.8929 
 
 Surface and Volume Properties
  Accessible surface: 567.556  Positive charged surface: 366.465  Negative charged surface: 195.814  Volume: 285.875
  Hydrophobic surface: 384.1  Hydrophilic surface: 183.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01189122
COMGENEX-ZINC06704844