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PUBCHEM-ZINC02048303

 MMsINC code: MMs02865744
Type: Ionized
Formula: C9H17O2-
SMILES:   O=C([O-])C(CCCCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.88649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.233 g/mol  logS: -2.83383  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600581  Sterimol/B1: 2.82348  Sterimol/B2: 3.07272  Sterimol/B3: 3.19966
  Sterimol/B4: 3.8989  Sterimol/L: 13.9085 
 
 Surface and Volume Properties
  Accessible surface: 401.493  Positive charged surface: 277.595  Negative charged surface: 123.898  Volume: 178.625
  Hydrophobic surface: 276.195  Hydrophilic surface: 125.298
 
 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:


MMs02865743
PUBCHEM-ZINC02048303