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ACROSORGANICS-ZINC01609005

 MMsINC code: MMs00009868
Type: Neutral
Formula: C4H10O2
SMILES:   OC(CC)CO
InChI:   InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: 0.28556  SlogP: -0.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161715  Sterimol/B1: 2.71102  Sterimol/B2: 3.0065  Sterimol/B3: 3.1325
  Sterimol/B4: 3.42756  Sterimol/L: 9.37025 
 
 Surface and Volume Properties
  Accessible surface: 267.736  Positive charged surface: 202.554  Negative charged surface: 65.182  Volume: 96.625
  Hydrophobic surface: 150.916  Hydrophilic surface: 116.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.