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PUBCHEM-ZINC06020867

 MMsINC code: MMs03496050
Type: Neutral
Formula: C9H20O4
SMILES:   O(C(COCCCO)C)CCCO
InChI:   InChI=1/C9H20O4/c1-9(13-7-3-5-11)8-12-6-2-4-10/h9-11H,2-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.255 g/mol  logS: -0.20149  SlogP: 0.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612755  Sterimol/B1: 2.13237  Sterimol/B2: 2.43225  Sterimol/B3: 4.40838
  Sterimol/B4: 6.16422  Sterimol/L: 15.7032 
 
 Surface and Volume Properties
  Accessible surface: 469.03  Positive charged surface: 390.369  Negative charged surface: 78.6607  Volume: 204.875
  Hydrophobic surface: 336.198  Hydrophilic surface: 132.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.