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PUBCHEM-ZINC05224786

 MMsINC code: MMs03225401
Type: Neutral
Formula: C14H9NO3
SMILES:   Oc1cc2c(cc1N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H9NO3/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,16H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -3.24393  SlogP: 1.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00239183  Sterimol/B1: 2.097  Sterimol/B2: 2.24234  Sterimol/B3: 3.57672
  Sterimol/B4: 5.22692  Sterimol/L: 13.2141 
 
 Surface and Volume Properties
  Accessible surface: 424.757  Positive charged surface: 238.655  Negative charged surface: 186.102  Volume: 212.875
  Hydrophobic surface: 250.154  Hydrophilic surface: 174.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.