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NCID-ZINC05662559

 MMsINC code: MMs02483539
Type: Ionized
Formula: C12H22NO3+
SMILES:   O1CCC(O)C([NH+](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/p+1/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -0.77058  SlogP: -0.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115916  Sterimol/B1: 2.42114  Sterimol/B2: 2.68183  Sterimol/B3: 3.38946
  Sterimol/B4: 7.36517  Sterimol/L: 12.4424 
 
 Surface and Volume Properties
  Accessible surface: 453.287  Positive charged surface: 359.851  Negative charged surface: 93.4366  Volume: 245.375
  Hydrophobic surface: 328.684  Hydrophilic surface: 124.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02483538
NCID-ZINC05662559