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ACROSORGANICS-ZINC02569273

 MMsINC code: MMs00014575
Type: Neutral
Formula: C9H18O3
SMILES:   OC(=O)CCCCCCCCO
InChI:   InChI=1/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.13139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.41673  SlogP: 1.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296628  Sterimol/B1: 2.37498  Sterimol/B2: 2.37599  Sterimol/B3: 2.91717
  Sterimol/B4: 3.01288  Sterimol/L: 16.5657 
 
 Surface and Volume Properties
  Accessible surface: 425.31  Positive charged surface: 326.446  Negative charged surface: 98.8644  Volume: 187.375
  Hydrophobic surface: 272.7  Hydrophilic surface: 152.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014576
ACROSORGANICS-ZINC02569273