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ASINEX-ZINC02565607

 MMsINC code: MMs00274916
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1c2[nH]c3CCCCc3c2ccc1
InChI:   InChI=1/C13H13NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,5-6,14H,1-2,4,7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.73299  SlogP: 2.74484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327007  Sterimol/B1: 2.44294  Sterimol/B2: 2.89555  Sterimol/B3: 3.00338
  Sterimol/B4: 6.4696  Sterimol/L: 12.3779 
 
 Surface and Volume Properties
  Accessible surface: 414.083  Positive charged surface: 279.253  Negative charged surface: 128.445  Volume: 209
  Hydrophobic surface: 305.608  Hydrophilic surface: 108.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00274917
ASINEX-ZINC02565607