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IBS-ZINC04025982

 MMsINC code: MMs01874844
Type: Neutral
Formula: C9H14O4
SMILES:   O1C(=O)C(CC1C(O)=O)CCCC
InChI:   InChI=1/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=18.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.97451  SlogP: 1.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058841  Sterimol/B1: 3.08062  Sterimol/B2: 3.11559  Sterimol/B3: 3.31369
  Sterimol/B4: 3.79053  Sterimol/L: 13.8493 
 
 Surface and Volume Properties
  Accessible surface: 391.113  Positive charged surface: 261.266  Negative charged surface: 129.847  Volume: 177.875
  Hydrophobic surface: 213.569  Hydrophilic surface: 177.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01874845
IBS-ZINC04025982