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NCID-ZINC05495690

 MMsINC code: MMs02467140
Type: Neutral
Formula: C9H16O4
SMILES:   OC1(CCC(O)CC1CC(O)=O)C
InChI:   InChI=1/C9H16O4/c1-9(13)3-2-7(10)4-6(9)5-8(11)12/h6-7,10,13H,2-5H2,1H3,(H,11,12)/t6-,7+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.22091  SlogP: 0.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209395  Sterimol/B1: 2.06909  Sterimol/B2: 2.79995  Sterimol/B3: 4.51013
  Sterimol/B4: 6.11209  Sterimol/L: 10.9013 
 
 Surface and Volume Properties
  Accessible surface: 370.616  Positive charged surface: 255.331  Negative charged surface: 115.284  Volume: 178.625
  Hydrophobic surface: 173.545  Hydrophilic surface: 197.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02467141
NCID-ZINC05495690