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NCID-ZINC01577686

 MMsINC code: MMs02235904
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.17957  SlogP: 2.10339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074276  Sterimol/B1: 2.19876  Sterimol/B2: 2.78736  Sterimol/B3: 3.43589
  Sterimol/B4: 6.66706  Sterimol/L: 11.186 
 
 Surface and Volume Properties
  Accessible surface: 395.11  Positive charged surface: 237.508  Negative charged surface: 153.939  Volume: 184.625
  Hydrophobic surface: 256.015  Hydrophilic surface: 139.095
 
 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


MMs02235905
NCID-ZINC01577686