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PUBCHEM-ZINC02009963

 MMsINC code: MMs02848487
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(CCCCCC)CC(=O)[O-]
InChI:   InChI=1/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.02445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -2.11607  SlogP: 0.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417731  Sterimol/B1: 2.53326  Sterimol/B2: 2.78019  Sterimol/B3: 2.86926
  Sterimol/B4: 3.33073  Sterimol/L: 15.2304 
 
 Surface and Volume Properties
  Accessible surface: 413.487  Positive charged surface: 287.416  Negative charged surface: 126.071  Volume: 186
  Hydrophobic surface: 270.405  Hydrophilic surface: 143.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs02848486
PUBCHEM-ZINC02009963