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MAYBRIDGE-ZINC04695181

 MMsINC code: MMs02175104
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CCCC\C=C/C(C)C
InChI:   InChI=1/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5-

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Potential Energy
Epot(MMFF94)=19.7587 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: 0.0839927  Sterimol/B1: 2.28803  Sterimol/B2: 3.54287  Sterimol/B3: 4.05091
  Sterimol/B4: 4.39832  Sterimol/L: 14.095 
 
 Surface and Volume Properties
  Accessible surface: 423.03  Positive charged surface: 297.568  Negative charged surface: 125.462  Volume: 192.125
  Hydrophobic surface: 263.947  Hydrophilic surface: 159.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02175105
MAYBRIDGE-ZINC04695181