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NCID-ZINC04098641

 MMsINC code: MMs02382735
Type: Ionized
Formula: C8H14NO3+
SMILES:   OC1C2[NH+](CC1O)CC=C2CO
InChI:   InChI=1/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/p+1/t6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: 0.33049  SlogP: -3.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243009  Sterimol/B1: 2.43842  Sterimol/B2: 3.42918  Sterimol/B3: 3.62338
  Sterimol/B4: 6.24019  Sterimol/L: 10.0882 
 
 Surface and Volume Properties
  Accessible surface: 344.082  Positive charged surface: 287.57  Negative charged surface: 56.5114  Volume: 163.625
  Hydrophobic surface: 164.884  Hydrophilic surface: 179.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02382734
NCID-ZINC04098641