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ASINEX-ZINC04245162

 MMsINC code: MMs00321503
Type: Ionized
Formula: C14H14NO2-
SMILES:   O=C([O-])C1Nc2c(cc(cc2)C)C2C1CC=C2
InChI:   InChI=1/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(9)13(15-12)14(16)17/h2-3,5-7,9-10,13,15H,4H2,1H3,(H,16,17)/p-1/t9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.271 g/mol  logS: -2.58289  SlogP: 1.19872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493213  Sterimol/B1: 2.64748  Sterimol/B2: 3.21745  Sterimol/B3: 4.20042
  Sterimol/B4: 5.86111  Sterimol/L: 12.4893 
 
 Surface and Volume Properties
  Accessible surface: 427.751  Positive charged surface: 251.439  Negative charged surface: 176.312  Volume: 225.375
  Hydrophobic surface: 301.093  Hydrophilic surface: 126.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00321502
ASINEX-ZINC04245162