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ACROSORGANICS-ZINC01532805

 MMsINC code: MMs00009093
Type: Neutral
Formula: C4H8O3
SMILES:   OC(=O)CCCO
InChI:   InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.07903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.53247  SlogP: -0.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698239  Sterimol/B1: 2.37523  Sterimol/B2: 2.37548  Sterimol/B3: 2.68719
  Sterimol/B4: 3.11789  Sterimol/L: 10.3374 
 
 Surface and Volume Properties
  Accessible surface: 274.722  Positive charged surface: 194.421  Negative charged surface: 80.3007  Volume: 96.375
  Hydrophobic surface: 122.635  Hydrophilic surface: 152.087
 
 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


MMs00009094
ACROSORGANICS-ZINC01532805