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PUBCHEM-ZINC02010963

 MMsINC code: MMs02849109
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])C(CCCCC)CCC
InChI:   InChI=1/C10H20O2/c1-3-5-6-8-9(7-4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.85498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.34905  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541805  Sterimol/B1: 2.716  Sterimol/B2: 2.98867  Sterimol/B3: 3.54756
  Sterimol/B4: 5.0566  Sterimol/L: 14.8427 
 
 Surface and Volume Properties
  Accessible surface: 424.964  Positive charged surface: 298.206  Negative charged surface: 126.758  Volume: 197.5
  Hydrophobic surface: 312.249  Hydrophilic surface: 112.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02849108
PUBCHEM-ZINC02010963