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NCID-ZINC04804122

 MMsINC code: MMs02408402
Type: Neutral
Formula: C13H24O4
SMILES:   O1CCCC1C(O)C(CCCC)C(OCC)=O
InChI:   InChI=1/C13H24O4/c1-3-5-7-10(13(15)16-4-2)12(14)11-8-6-9-17-11/h10-12,14H,3-9H2,1-2H3/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=38.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -2.44775  SlogP: 1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106305  Sterimol/B1: 3.17085  Sterimol/B2: 4.22245  Sterimol/B3: 5.34684
  Sterimol/B4: 5.35902  Sterimol/L: 14.1867 
 
 Surface and Volume Properties
  Accessible surface: 504.595  Positive charged surface: 389.686  Negative charged surface: 114.909  Volume: 254.625
  Hydrophobic surface: 393.62  Hydrophilic surface: 110.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.