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PUBCHEM-ZINC00900273

 MMsINC code: MMs02742111
Type: Neutral
Formula: C11H11NO3
SMILES:   O(C)C=1C(=O)Nc2c(cccc2)C=1OC
InChI:   InChI=1/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.38801  SlogP: 1.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335396  Sterimol/B1: 2.42433  Sterimol/B2: 2.5301  Sterimol/B3: 3.21925
  Sterimol/B4: 6.44282  Sterimol/L: 12.1995 
 
 Surface and Volume Properties
  Accessible surface: 386.706  Positive charged surface: 278.918  Negative charged surface: 107.788  Volume: 191
  Hydrophobic surface: 315.369  Hydrophilic surface: 71.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.