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NCID-ZINC05031466

 MMsINC code: MMs02430909
Type: Neutral
Formula: C11H20NO3+
SMILES:   O(C)C1C2[N+](C(CC(=O)C2)C1OC)(C)C
InChI:   InChI=1/C11H20NO3/c1-12(2)8-5-7(13)6-9(12)11(15-4)10(8)14-3/h8-11H,5-6H2,1-4H3/q+1/t8-,9+,10+,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -0.0362  SlogP: 0.2065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42959  Sterimol/B1: 2.04769  Sterimol/B2: 4.15843  Sterimol/B3: 4.66342
  Sterimol/B4: 6.52337  Sterimol/L: 9.89778 
 
 Surface and Volume Properties
  Accessible surface: 398.405  Positive charged surface: 350.103  Negative charged surface: 48.3029  Volume: 214.625
  Hydrophobic surface: 332.985  Hydrophilic surface: 65.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.