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PUBCHEM-ZINC05833118

 MMsINC code: MMs03406563
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CCC(CC\C=C\C)C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-9(2)7-8-10(11)12/h3-4,9H,5-8H2,1-2H3,(H,11,12)/b4-3+/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.86463  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050608  Sterimol/B1: 2.54977  Sterimol/B2: 2.96379  Sterimol/B3: 3.66396
  Sterimol/B4: 4.24449  Sterimol/L: 15.1588 
 
 Surface and Volume Properties
  Accessible surface: 420.074  Positive charged surface: 288.258  Negative charged surface: 131.817  Volume: 192.625
  Hydrophobic surface: 277.718  Hydrophilic surface: 142.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03406564
PUBCHEM-ZINC05833118