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PUBCHEM-ZINC02575201

 MMsINC code: MMs02903486
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)CC)CCCCCC
InChI:   InChI=1/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.89856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.28248  SlogP: 2.5199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286896  Sterimol/B1: 2.3752  Sterimol/B2: 2.37589  Sterimol/B3: 2.52437
  Sterimol/B4: 3.38082  Sterimol/L: 15.8606 
 
 Surface and Volume Properties
  Accessible surface: 420.449  Positive charged surface: 321.588  Negative charged surface: 98.8613  Volume: 182.875
  Hydrophobic surface: 335.083  Hydrophilic surface: 85.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.