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ALFAAESAR-ZINC02169179

 MMsINC code: MMs00022803
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1c2c(cccc2)c(N(C)C)cc1
InChI:   InChI=1/C13H13NO2/c1-14(2)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12/h3-8H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.15957  SlogP: 2.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961554  Sterimol/B1: 2.3802  Sterimol/B2: 4.28711  Sterimol/B3: 4.76965
  Sterimol/B4: 5.92307  Sterimol/L: 11.2643 
 
 Surface and Volume Properties
  Accessible surface: 419.958  Positive charged surface: 282.176  Negative charged surface: 127.734  Volume: 211.375
  Hydrophobic surface: 333.435  Hydrophilic surface: 86.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00022804
ALFAAESAR-ZINC02169179