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NCID-ZINC01687912

 MMsINC code: MMs02320549
Type: Neutral
Formula: C12H20O4
SMILES:   O1CCCC1COC(=O)C1(O)CCCCC1
InChI:   InChI=1/C12H20O4/c13-11(12(14)6-2-1-3-7-12)16-9-10-5-4-8-15-10/h10,14H,1-9H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -1.96233  SlogP: 1.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813176  Sterimol/B1: 3.15806  Sterimol/B2: 3.35277  Sterimol/B3: 3.6815
  Sterimol/B4: 3.92062  Sterimol/L: 14.9309 
 
 Surface and Volume Properties
  Accessible surface: 466.231  Positive charged surface: 364.322  Negative charged surface: 101.909  Volume: 226.125
  Hydrophobic surface: 396.575  Hydrophilic surface: 69.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.