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PUBCHEM-ZINC02009964

 MMsINC code: MMs02848488
Type: Neutral
Formula: C9H18O3
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)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=0.958561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.85562  SlogP: 1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04587  Sterimol/B1: 2.49142  Sterimol/B2: 2.81058  Sterimol/B3: 3.22412
  Sterimol/B4: 3.30077  Sterimol/L: 15.6196 
 
 Surface and Volume Properties
  Accessible surface: 419.409  Positive charged surface: 310.622  Negative charged surface: 108.787  Volume: 187.375
  Hydrophobic surface: 263.382  Hydrophilic surface: 156.027
 
 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


MMs02848489
PUBCHEM-ZINC02009964