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PUBCHEM-ZINC00030008

 MMsINC code: MMs02627371
Type: Neutral
Formula: C11H15NO3
SMILES:   O1C(CN(CC1C)C(=O)c1occc1)C
InChI:   InChI=1/C11H15NO3/c1-8-6-12(7-9(2)15-8)11(13)10-4-3-5-14-10/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -2.12249  SlogP: 1.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145252  Sterimol/B1: 2.149  Sterimol/B2: 2.99159  Sterimol/B3: 4.90131
  Sterimol/B4: 6.00617  Sterimol/L: 11.7155 
 
 Surface and Volume Properties
  Accessible surface: 410.794  Positive charged surface: 265.686  Negative charged surface: 145.108  Volume: 204.125
  Hydrophobic surface: 326.116  Hydrophilic surface: 84.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.