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NCID-ZINC01721570

 MMsINC code: MMs02346304
Type: Neutral
Formula: C9H14O4
SMILES:   OC(=O)C(CC(O)=O)C1CCCC1
InChI:   InChI=1/C9H14O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h6-7H,1-5H2,(H,10,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.50667  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098642  Sterimol/B1: 2.56636  Sterimol/B2: 2.91929  Sterimol/B3: 2.95644
  Sterimol/B4: 5.19451  Sterimol/L: 11.3791 
 
 Surface and Volume Properties
  Accessible surface: 371.286  Positive charged surface: 264.999  Negative charged surface: 106.287  Volume: 174.375
  Hydrophobic surface: 213.294  Hydrophilic surface: 157.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02346305
NCID-ZINC01721570