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PUBCHEM-ZINC01529525

 MMsINC code: MMs02812912
Type: Neutral
Formula: C5H10O3
SMILES:   OC(=O)CCCCO
InChI:   InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.65191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.3307  SlogP: 0.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594018  Sterimol/B1: 2.37492  Sterimol/B2: 2.37583  Sterimol/B3: 2.90315
  Sterimol/B4: 3.01506  Sterimol/L: 11.5729 
 
 Surface and Volume Properties
  Accessible surface: 304.636  Positive charged surface: 220.428  Negative charged surface: 84.2077  Volume: 117.5
  Hydrophobic surface: 152.025  Hydrophilic surface: 152.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02812913
PUBCHEM-ZINC01529525