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ASINEX-ZINC00228885

 MMsINC code: MMs00094838
Type: Ionized
Formula: C17H16NO2-
SMILES:   O=C([O-])\C=C\c1ccc(cc1)-c1ncc(cc1)CCC
InChI:   InChI=1/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/p-1/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.32 g/mol  logS: -4.4485  SlogP: 2.46417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208299  Sterimol/B1: 2.4311  Sterimol/B2: 3.27293  Sterimol/B3: 3.47836
  Sterimol/B4: 4.0385  Sterimol/L: 18.9503 
 
 Surface and Volume Properties
  Accessible surface: 538.886  Positive charged surface: 312.591  Negative charged surface: 222.327  Volume: 274.75
  Hydrophobic surface: 392.465  Hydrophilic surface: 146.421
 
 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:


MMs00094837
ASINEX-ZINC00228885