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PUBCHEM-ZINC00345836

MMsINC code: MMs02660230

Type: Neutral
Formula: C11H11NO3
SMILES:   O1CCC(C(=O)Nc2ccccc2)C1=O
InChI:   InChI=1/C11H11NO3/c13-10(9-6-7-15-11(9)14)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.10223  SlogP: 1.1882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575897  Sterimol/B1: 2.8547  Sterimol/B2: 3.51269  Sterimol/B3: 3.60374
  Sterimol/B4: 4.6816  Sterimol/L: 13.1139 
 
 Surface and Volume Properties
  Accessible surface: 404.518  Positive charged surface: 244.536  Negative charged surface: 159.981  Volume: 191
  Hydrophobic surface: 308.263  Hydrophilic surface: 96.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.