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CHEMDIV-ZINC04008273

 MMsINC code: MMs00922661
Type: Neutral
Formula: C11H18O4
SMILES:   O1C(=O)C(CC1CCCCC)CC(O)=O
InChI:   InChI=1/C11H18O4/c1-2-3-4-5-9-6-8(7-10(12)13)11(14)15-9/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.16163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.0582  SlogP: 1.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463306  Sterimol/B1: 2.51014  Sterimol/B2: 3.53254  Sterimol/B3: 3.58148
  Sterimol/B4: 3.63783  Sterimol/L: 16.2998 
 
 Surface and Volume Properties
  Accessible surface: 452.568  Positive charged surface: 324.996  Negative charged surface: 127.572  Volume: 213
  Hydrophobic surface: 288.293  Hydrophilic surface: 164.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00922662
CHEMDIV-ZINC04008273