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ACROSORGANICS-ZINC01529437

 MMsINC code: MMs00008851
Type: Neutral
Formula: C3H8O2
SMILES:   OCCCO
InChI:   InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.11395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.095 g/mol  logS: 0.61277  SlogP: -0.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112815  Sterimol/B1: 2.11473  Sterimol/B2: 2.37562  Sterimol/B3: 2.37585
  Sterimol/B4: 2.99891  Sterimol/L: 9.10905 
 
 Surface and Volume Properties
  Accessible surface: 245.262  Positive charged surface: 196.027  Negative charged surface: 49.2351  Volume: 81.5
  Hydrophobic surface: 136.617  Hydrophilic surface: 108.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.