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ACROSORGANICS-ZINC02389432

 MMsINC code: MMs00013596
Type: Ionized
Formula: C6H14NO3+
SMILES:   OC1C(O)C([NH3+])CC1CO
InChI:   InChI=1/C6H13NO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2,7H2/p+1/t3-,4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=35.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.92317  SlogP: -2.6691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213076  Sterimol/B1: 2.43165  Sterimol/B2: 2.43372  Sterimol/B3: 3.63478
  Sterimol/B4: 5.08327  Sterimol/L: 9.30967 
 
 Surface and Volume Properties
  Accessible surface: 325.777  Positive charged surface: 267.464  Negative charged surface: 58.3121  Volume: 141
  Hydrophobic surface: 133.815  Hydrophilic surface: 191.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00013595
ACROSORGANICS-ZINC02389432