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NCID-ZINC01652303

MMsINC code: MMs02291564

Type: Neutral
Formula: C12H15NO3
SMILES:   O(C(=O)CCC(=O)c1ccc(N)cc1)CC
InChI:   InChI=1/C12H15NO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.90989  SlogP: 1.7948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0113399  Sterimol/B1: 2.37526  Sterimol/B2: 2.37534  Sterimol/B3: 3.86703
  Sterimol/B4: 3.96761  Sterimol/L: 16.9177 
 
 Surface and Volume Properties
  Accessible surface: 470.79  Positive charged surface: 313.078  Negative charged surface: 157.711  Volume: 219
  Hydrophobic surface: 312.624  Hydrophilic surface: 158.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.