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NCID-ZINC01763668

 MMsINC code: MMs02368644
Type: Neutral
Formula: C12H22NO3+
SMILES:   OC1CC2[N+](C(C1)CC2)(CC(OCC)=O)C
InChI:   InChI=1/C12H22NO3/c1-3-16-12(15)8-13(2)9-4-5-10(13)7-11(14)6-9/h9-11,14H,3-8H2,1-2H3/q+1/t9-,10+,11+,13-

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Potential Energy
Epot(MMFF94)=128.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -0.99565  SlogP: 0.6818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138557  Sterimol/B1: 3.56752  Sterimol/B2: 3.7267  Sterimol/B3: 4.0203
  Sterimol/B4: 4.02142  Sterimol/L: 13.6051 
 
 Surface and Volume Properties
  Accessible surface: 434.7  Positive charged surface: 348.777  Negative charged surface: 85.9229  Volume: 228.625
  Hydrophobic surface: 337.801  Hydrophilic surface: 96.899
 
 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.