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NCID-ZINC05084872

 MMsINC code: MMs02438566
Type: Neutral
Formula: C5H11NO4
SMILES:   O1CC(O)C(O)C(O)C1N
InChI:   InChI=1/C5H11NO4/c6-5-4(9)3(8)2(7)1-10-5/h2-5,7-9H,1,6H2/t2-,3-,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=52.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 1.15351  SlogP: -2.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329635  Sterimol/B1: 2.36493  Sterimol/B2: 2.93684  Sterimol/B3: 3.57493
  Sterimol/B4: 5.3562  Sterimol/L: 8.71269 
 
 Surface and Volume Properties
  Accessible surface: 307.13  Positive charged surface: 243.796  Negative charged surface: 63.3338  Volume: 129.125
  Hydrophobic surface: 116.255  Hydrophilic surface: 190.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.