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PUBCHEM-ZINC05820991

 MMsINC code: MMs03400020
Type: Neutral
Formula: C9H18O3
SMILES:   OC(CCCCC)CCC(O)=O
InChI:   InChI=1/C9H18O3/c1-2-3-4-5-8(10)6-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.581966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.54217  SlogP: 1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457007  Sterimol/B1: 2.81965  Sterimol/B2: 2.90189  Sterimol/B3: 3.01925
  Sterimol/B4: 3.76862  Sterimol/L: 15.62 
 
 Surface and Volume Properties
  Accessible surface: 420.263  Positive charged surface: 311.587  Negative charged surface: 108.676  Volume: 183.125
  Hydrophobic surface: 263.106  Hydrophilic surface: 157.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03400021
PUBCHEM-ZINC05820991