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PUBCHEM-ZINC05821850

 MMsINC code: MMs03400865
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(CCCC)CC)CC(O)=O
InChI:   InChI=1/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.81742  SlogP: 2.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872614  Sterimol/B1: 2.57334  Sterimol/B2: 3.55142  Sterimol/B3: 4.56236
  Sterimol/B4: 5.26686  Sterimol/L: 11.6225 
 
 Surface and Volume Properties
  Accessible surface: 413.717  Positive charged surface: 297.668  Negative charged surface: 116.049  Volume: 187.75
  Hydrophobic surface: 266.755  Hydrophilic surface: 146.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03400866
PUBCHEM-ZINC05821850