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NCID-ZINC05015078

 MMsINC code: MMs02428623
Type: Neutral
Formula: C11H20NO3+
SMILES:   OC1CC2[N+](C(CC2)C1C(OC)=O)(C)C
InChI:   InChI=1/C11H20NO3/c1-12(2)7-4-5-8(12)10(9(13)6-7)11(14)15-3/h7-10,13H,4-6H2,1-3H3/q+1/t7-,8+,9+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -0.22315  SlogP: 0.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287155  Sterimol/B1: 2.46744  Sterimol/B2: 2.53991  Sterimol/B3: 5.40422
  Sterimol/B4: 5.55124  Sterimol/L: 11.9328 
 
 Surface and Volume Properties
  Accessible surface: 404.7  Positive charged surface: 349.197  Negative charged surface: 55.503  Volume: 210.75
  Hydrophobic surface: 316.388  Hydrophilic surface: 88.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.