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IBS-ZINC04083895

 MMsINC code: MMs01879020
Type: Neutral
Formula: C9H16O3
SMILES:   O1C(=O)C(CC1C(O)C)CCC
InChI:   InChI=1/C9H16O3/c1-3-4-7-5-8(6(2)10)12-9(7)11/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.58812  SlogP: 1.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782076  Sterimol/B1: 2.61315  Sterimol/B2: 3.46358  Sterimol/B3: 3.49687
  Sterimol/B4: 3.87775  Sterimol/L: 12.653 
 
 Surface and Volume Properties
  Accessible surface: 380.755  Positive charged surface: 263.088  Negative charged surface: 117.667  Volume: 176.625
  Hydrophobic surface: 243.757  Hydrophilic surface: 136.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.