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PUBCHEM-ZINC05842540

 MMsINC code: MMs03411592
Type: Neutral
Formula: C13H22O4
SMILES:   O(C1CCCCC1C(O)=O)C1CCCCC1O
InChI:   InChI=1/C13H22O4/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h9-12,14H,1-8H2,(H,15,16)/t9-,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -1.50825  SlogP: 1.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140715  Sterimol/B1: 2.87972  Sterimol/B2: 3.38075  Sterimol/B3: 4.0985
  Sterimol/B4: 6.47669  Sterimol/L: 12.1271 
 
 Surface and Volume Properties
  Accessible surface: 449.81  Positive charged surface: 348.514  Negative charged surface: 101.296  Volume: 238
  Hydrophobic surface: 335.172  Hydrophilic surface: 114.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03411593
PUBCHEM-ZINC05842540