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PUBCHEM-ZINC00345701

 MMsINC code: MMs02660167
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C11H11NO2/c1-12-9(7-11(13)14)6-8-4-2-3-5-10(8)12/h2-6H,7H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -1.75258  SlogP: 2.16457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715586  Sterimol/B1: 2.07444  Sterimol/B2: 2.72369  Sterimol/B3: 3.53956
  Sterimol/B4: 6.3414  Sterimol/L: 12.2588 
 
 Surface and Volume Properties
  Accessible surface: 391.725  Positive charged surface: 245.127  Negative charged surface: 141.037  Volume: 185.75
  Hydrophobic surface: 295.455  Hydrophilic surface: 96.27
 
 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


MMs02660168
PUBCHEM-ZINC00345701