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NCID-ZINC04683447

 MMsINC code: MMs02393045
Type: Neutral
Formula: C9H18O3
SMILES:   O1CCCC1CC(O)CC(O)C
InChI:   InChI=1/C9H18O3/c1-7(10)5-8(11)6-9-3-2-4-12-9/h7-11H,2-6H2,1H3/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=28.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -0.61123  SlogP: 0.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947305  Sterimol/B1: 2.51208  Sterimol/B2: 3.08371  Sterimol/B3: 3.64067
  Sterimol/B4: 4.21498  Sterimol/L: 13.1735 
 
 Surface and Volume Properties
  Accessible surface: 402.968  Positive charged surface: 324.997  Negative charged surface: 77.9707  Volume: 184.625
  Hydrophobic surface: 299.262  Hydrophilic surface: 103.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.