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NCID-ZINC01672229

 MMsINC code: MMs02308321
Type: Neutral
Formula: C6H12O3
SMILES:   O1C(CCC1CO)CO
InChI:   InChI=1/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.11952  SlogP: -0.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125076  Sterimol/B1: 2.26724  Sterimol/B2: 2.91209  Sterimol/B3: 3.11395
  Sterimol/B4: 5.0273  Sterimol/L: 9.66434 
 
 Surface and Volume Properties
  Accessible surface: 322.105  Positive charged surface: 258.192  Negative charged surface: 63.9128  Volume: 131.375
  Hydrophobic surface: 205.468  Hydrophilic surface: 116.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.