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NCID-ZINC01666452

 MMsINC code: MMs02302658
Type: Neutral
Formula: C4H8O3
SMILES:   O1C(CO)C1CO
InChI:   InChI=1/C4H8O3/c5-1-3-4(2-6)7-3/h3-6H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.52306  SlogP: -1.2616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809624  Sterimol/B1: 2.47039  Sterimol/B2: 2.66208  Sterimol/B3: 3.23923
  Sterimol/B4: 3.38261  Sterimol/L: 10.3434 
 
 Surface and Volume Properties
  Accessible surface: 280.455  Positive charged surface: 197.584  Negative charged surface: 82.8706  Volume: 100.375
  Hydrophobic surface: 127.489  Hydrophilic surface: 152.966
 
 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.