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PUBCHEM-ZINC02031898

 MMsINC code: MMs02859051
Type: Neutral
Formula: C9H18OS
SMILES:   S(C(CCC)CC=O)CCC
InChI:   InChI=1/C9H18OS/c1-3-5-9(6-7-10)11-8-4-2/h7,9H,3-6,8H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=13.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -2.07007  SlogP: 2.8873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129643  Sterimol/B1: 2.18906  Sterimol/B2: 2.52708  Sterimol/B3: 3.71732
  Sterimol/B4: 7.57323  Sterimol/L: 11.2226 
 
 Surface and Volume Properties
  Accessible surface: 405.918  Positive charged surface: 283.452  Negative charged surface: 122.466  Volume: 192.625
  Hydrophobic surface: 283.001  Hydrophilic surface: 122.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.