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PUBCHEM-ZINC03599142

 MMsINC code: MMs03018581
Type: Neutral
Formula: C11H18O3
SMILES:   O=C1CCCC1CCCCCC(O)=O
InChI:   InChI=1/C11H18O3/c12-10-7-4-6-9(10)5-2-1-3-8-11(13)14/h9H,1-8H2,(H,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.42441  SlogP: 2.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501786  Sterimol/B1: 3.12339  Sterimol/B2: 3.17576  Sterimol/B3: 3.31084
  Sterimol/B4: 3.89715  Sterimol/L: 15.3304 
 
 Surface and Volume Properties
  Accessible surface: 438.169  Positive charged surface: 314.777  Negative charged surface: 123.391  Volume: 204.5
  Hydrophobic surface: 304.076  Hydrophilic surface: 134.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03018582
PUBCHEM-ZINC03599142