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PUBCHEM-ZINC03647676

MMsINC code: MMs03033261

Type: Neutral
Formula: C9H16O4
SMILES:   OC(CCCC(=O)CCC)C(O)=O
InChI:   InChI=1/C9H16O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h8,11H,2-6H2,1H3,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=16.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.725  SlogP: 0.9714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435995  Sterimol/B1: 2.75735  Sterimol/B2: 2.94142  Sterimol/B3: 2.98956
  Sterimol/B4: 3.79556  Sterimol/L: 14.8945 
 
 Surface and Volume Properties
  Accessible surface: 421.765  Positive charged surface: 292.573  Negative charged surface: 129.192  Volume: 185.875
  Hydrophobic surface: 235.1  Hydrophilic surface: 186.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03033262
PUBCHEM-ZINC03647676