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NCID-ZINC05080491

 MMsINC code: MMs02437149
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+/m0/s1

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Potential Energy
Epot(MMFF94)=27.8534 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: 0.211091  Sterimol/B1: 2.43369  Sterimol/B2: 2.54749  Sterimol/B3: 3.25668
  Sterimol/B4: 5.30554  Sterimol/L: 9.50162 
 
 Surface and Volume Properties
  Accessible surface: 324.391  Positive charged surface: 271.997  Negative charged surface: 52.3934  Volume: 139.5
  Hydrophobic surface: 140.818  Hydrophilic surface: 183.573
 
 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:


MMs02437148
NCID-ZINC05080491