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ACDBLOCKS-ZINC03748675

 MMsINC code: MMs00001779
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1[nH]c2cc(ccc2c1)C(C)C
InChI:   InChI=1/C12H13NO2/c1-7(2)8-3-4-9-6-11(12(14)15)13-10(9)5-8/h3-7,13H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -3.30146  SlogP: 2.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647405  Sterimol/B1: 2.37453  Sterimol/B2: 3.2615  Sterimol/B3: 4.62287
  Sterimol/B4: 4.874  Sterimol/L: 13.4483 
 
 Surface and Volume Properties
  Accessible surface: 419.008  Positive charged surface: 246.518  Negative charged surface: 166.801  Volume: 201.5
  Hydrophobic surface: 247.18  Hydrophilic surface: 171.828
 
 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


MMs00001780
ACDBLOCKS-ZINC03748675