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NCID-ZINC01693599

 MMsINC code: MMs02325074
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CCCCC)CCOC
InChI:   InChI=1/C9H18O3/c1-3-4-5-6-9(10)12-8-7-11-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.89614  SlogP: 1.7563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298739  Sterimol/B1: 2.80559  Sterimol/B2: 2.82168  Sterimol/B3: 2.98395
  Sterimol/B4: 4.18162  Sterimol/L: 15.9994 
 
 Surface and Volume Properties
  Accessible surface: 444.973  Positive charged surface: 371.004  Negative charged surface: 73.9686  Volume: 192
  Hydrophobic surface: 376.145  Hydrophilic surface: 68.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.