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ASINEX-ZINC04245156

 MMsINC code: MMs00321492
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)C1Nc2c(C3C1CC=C3)cccc2
InChI:   InChI=1/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)/t8-,10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -1.84852  SlogP: 2.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153127  Sterimol/B1: 3.08879  Sterimol/B2: 3.29242  Sterimol/B3: 3.92627
  Sterimol/B4: 4.79091  Sterimol/L: 11.0614 
 
 Surface and Volume Properties
  Accessible surface: 394.227  Positive charged surface: 256.854  Negative charged surface: 137.374  Volume: 204.75
  Hydrophobic surface: 280.388  Hydrophilic surface: 113.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00321493
ASINEX-ZINC04245156