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NANOSIN-ZINC01504659

 MMsINC code: MMs02194635
Type: Neutral
Formula: C12H11NO4
SMILES:   o1nc(cc1)CC(=O)c1cc(C)c(O)cc1O
InChI:   InChI=1/C12H11NO4/c1-7-4-9(12(16)6-10(7)14)11(15)5-8-2-3-17-13-8/h2-4,6,14,16H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -1.755  SlogP: 1.81959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324403  Sterimol/B1: 2.1515  Sterimol/B2: 2.74379  Sterimol/B3: 3.08805
  Sterimol/B4: 6.77834  Sterimol/L: 14.2512 
 
 Surface and Volume Properties
  Accessible surface: 437.312  Positive charged surface: 242.059  Negative charged surface: 195.253  Volume: 211.625
  Hydrophobic surface: 305.692  Hydrophilic surface: 131.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.