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APOLLO-ZINC02510319

 MMsINC code: MMs00052416
Type: Neutral
Formula: C7H12O3
SMILES:   O(CC#C)CCOCCO
InChI:   InChI=1/C7H12O3/c1-2-4-9-6-7-10-5-3-8/h1,8H,3-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.59193  SlogP: -0.354892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09376  Sterimol/B1: 2.33679  Sterimol/B2: 2.62502  Sterimol/B3: 3.6321
  Sterimol/B4: 5.81718  Sterimol/L: 11.914 
 
 Surface and Volume Properties
  Accessible surface: 393.698  Positive charged surface: 277.653  Negative charged surface: 116.045  Volume: 152.125
  Hydrophobic surface: 297.609  Hydrophilic surface: 96.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.