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PUBCHEM-ZINC01532260

 MMsINC code: MMs02813550
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1187 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: 0.127292  Sterimol/B1: 2.11159  Sterimol/B2: 3.42563  Sterimol/B3: 3.66172
  Sterimol/B4: 6.08248  Sterimol/L: 12.4328 
 
 Surface and Volume Properties
  Accessible surface: 421.622  Positive charged surface: 289.163  Negative charged surface: 132.459  Volume: 197.75
  Hydrophobic surface: 230.614  Hydrophilic surface: 191.008
 
 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


MMs02813551
PUBCHEM-ZINC01532260