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NCID-ZINC05662559

 MMsINC code: MMs02483538
Type: Neutral
Formula: C12H21NO3
SMILES:   O1CCC(O)C(N(CC=C)CC=C)C1OC
InChI:   InChI=1/C12H21NO3/c1-4-7-13(8-5-2)11-10(14)6-9-16-12(11)15-3/h4-5,10-12,14H,1-2,6-9H2,3H3/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -0.79497  SlogP: 0.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218613  Sterimol/B1: 2.50479  Sterimol/B2: 2.88603  Sterimol/B3: 5.12882
  Sterimol/B4: 7.25778  Sterimol/L: 12.0904 
 
 Surface and Volume Properties
  Accessible surface: 452.127  Positive charged surface: 351.274  Negative charged surface: 100.854  Volume: 239.5
  Hydrophobic surface: 319.603  Hydrophilic surface: 132.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02483539
NCID-ZINC05662559