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PUBCHEM-ZINC01853543

 MMsINC code: MMs02827119
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)c1ccccc1NC1CC2C(C1)C2
InChI:   InChI=1/C13H15NO2/c15-13(16)11-3-1-2-4-12(11)14-10-6-8-5-9(8)7-10/h1-4,8-10,14H,5-7H2,(H,15,16)/t8-,9+,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.51984  SlogP: 2.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772132  Sterimol/B1: 3.00503  Sterimol/B2: 3.27514  Sterimol/B3: 3.79961
  Sterimol/B4: 6.4907  Sterimol/L: 12.9001 
 
 Surface and Volume Properties
  Accessible surface: 438.226  Positive charged surface: 281.256  Negative charged surface: 156.97  Volume: 217.5
  Hydrophobic surface: 324.999  Hydrophilic surface: 113.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02827120
PUBCHEM-ZINC01853543