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ACDBLOCKS-ZINC03748674

 MMsINC code: MMs00001777
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)c1[nH]c2cc(ccc2c1)CC
InChI:   InChI=1/C11H11NO2/c1-2-7-3-4-8-6-10(11(13)14)12-9(8)5-7/h3-6,12H,2H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.78624  SlogP: 2.42847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367531  Sterimol/B1: 2.0929  Sterimol/B2: 2.60029  Sterimol/B3: 3.45852
  Sterimol/B4: 5.22068  Sterimol/L: 13.2394 
 
 Surface and Volume Properties
  Accessible surface: 396.084  Positive charged surface: 229.186  Negative charged surface: 161.453  Volume: 183.625
  Hydrophobic surface: 243.471  Hydrophilic surface: 152.613
 
 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


MMs00001778
ACDBLOCKS-ZINC03748674