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PUBCHEM-ZINC05735696

 MMsINC code: MMs03365614
Type: Neutral
Formula: C9H16O3
SMILES:   O1C2(OCC1CO)CCCC2C
InChI:   InChI=1/C9H16O3/c1-7-3-2-4-9(7)11-6-8(5-10)12-9/h7-8,10H,2-6H2,1H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.03577  SlogP: 0.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221071  Sterimol/B1: 2.18169  Sterimol/B2: 3.56185  Sterimol/B3: 3.58397
  Sterimol/B4: 6.03076  Sterimol/L: 10.4819 
 
 Surface and Volume Properties
  Accessible surface: 373.745  Positive charged surface: 297.534  Negative charged surface: 76.211  Volume: 174.375
  Hydrophobic surface: 289.877  Hydrophilic surface: 83.868
 
 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.