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NCID-ZINC05409973

 MMsINC code: MMs02459812
Type: Neutral
Formula: C9H14O4
SMILES:   O(C(=O)C1CC(CCC1)C(O)=O)C
InChI:   InChI=1/C9H14O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.77688  SlogP: 1.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165198  Sterimol/B1: 2.76787  Sterimol/B2: 3.44741  Sterimol/B3: 3.8108
  Sterimol/B4: 4.22677  Sterimol/L: 11.6154 
 
 Surface and Volume Properties
  Accessible surface: 376.704  Positive charged surface: 283.943  Negative charged surface: 92.7618  Volume: 174.375
  Hydrophobic surface: 262.77  Hydrophilic surface: 113.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02459813
NCID-ZINC05409973