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PUBCHEM-ZINC05351120

 MMsINC code: MMs03245601
Type: Neutral
Formula: C9H18O4
SMILES:   O(C(=O)C(C)(C)C)CCOCCO
InChI:   InChI=1/C9H18O4/c1-9(2,3)8(11)13-7-6-12-5-4-10/h10H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.239 g/mol  logS: -0.55148  SlogP: 0.5846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108668  Sterimol/B1: 2.54431  Sterimol/B2: 3.76739  Sterimol/B3: 4.27424
  Sterimol/B4: 4.35536  Sterimol/L: 12.8507 
 
 Surface and Volume Properties
  Accessible surface: 445.841  Positive charged surface: 348.313  Negative charged surface: 97.5281  Volume: 197.5
  Hydrophobic surface: 312.248  Hydrophilic surface: 133.593
 
 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.