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NCID-ZINC01698793

 MMsINC code: MMs02329064
Type: Neutral
Formula: C11H20NO3+
SMILES:   OC1CC2[N+](C(C1)CC2)(CC(OC)=O)C
InChI:   InChI=1/C11H20NO3/c1-12(7-11(14)15-2)8-3-4-9(12)6-10(13)5-8/h8-10,13H,3-7H2,1-2H3/q+1/t8-,9+,10+,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -0.66844  SlogP: 0.2917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20698  Sterimol/B1: 1.99178  Sterimol/B2: 3.22285  Sterimol/B3: 4.56039
  Sterimol/B4: 5.52876  Sterimol/L: 12.4489 
 
 Surface and Volume Properties
  Accessible surface: 400.847  Positive charged surface: 335.443  Negative charged surface: 65.4033  Volume: 210.25
  Hydrophobic surface: 324.301  Hydrophilic surface: 76.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.