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CHEMDIV-ZINC03899101

 MMsINC code: MMs00918194
Type: Neutral
Formula: C10H16O4
SMILES:   O=C1CCCCC1C(O)C(OCC)=O
InChI:   InChI=1/C10H16O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h7,9,12H,2-6H2,1H3/t7-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.16073  SlogP: 0.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158053  Sterimol/B1: 2.60459  Sterimol/B2: 3.02094  Sterimol/B3: 4.31626
  Sterimol/B4: 5.36442  Sterimol/L: 12.375 
 
 Surface and Volume Properties
  Accessible surface: 407.441  Positive charged surface: 293.708  Negative charged surface: 113.733  Volume: 195.125
  Hydrophobic surface: 298.4  Hydrophilic surface: 109.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.