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NCID-ZINC01677121

 MMsINC code: MMs02312190
Type: Neutral
Formula: C5H12O3
SMILES:   OC(CCCO)CO
InChI:   InChI=1/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: 0.61354  SlogP: -0.8879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944176  Sterimol/B1: 2.57121  Sterimol/B2: 3.10342  Sterimol/B3: 3.14779
  Sterimol/B4: 3.32837  Sterimol/L: 11.5917 
 
 Surface and Volume Properties
  Accessible surface: 315.976  Positive charged surface: 249.385  Negative charged surface: 66.5911  Volume: 122
  Hydrophobic surface: 168.324  Hydrophilic surface: 147.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.