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PUBCHEM-ZINC01532256

 MMsINC code: MMs02813542
Type: Neutral
Formula: C10H18O3
SMILES:   OC(=O)C(CCC(C(C)=C)CO)C
InChI:   InChI=1/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -0.76763  SlogP: 1.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217897  Sterimol/B1: 1.969  Sterimol/B2: 4.11188  Sterimol/B3: 4.93908
  Sterimol/B4: 4.94145  Sterimol/L: 11.7738 
 
 Surface and Volume Properties
  Accessible surface: 411.267  Positive charged surface: 285.34  Negative charged surface: 125.928  Volume: 199.5
  Hydrophobic surface: 225.141  Hydrophilic surface: 186.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02813543
PUBCHEM-ZINC01532256