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NCID-ZINC01688341

 MMsINC code: MMs02320937
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(=O)C(O)C)CC(CCCC)CC
InChI:   InChI=1/C11H22O3/c1-4-6-7-10(5-2)8-14-11(13)9(3)12/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.91501  SlogP: 2.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562764  Sterimol/B1: 2.35325  Sterimol/B2: 2.66032  Sterimol/B3: 3.27911
  Sterimol/B4: 7.69321  Sterimol/L: 14.3712 
 
 Surface and Volume Properties
  Accessible surface: 476.722  Positive charged surface: 347.616  Negative charged surface: 129.106  Volume: 222.125
  Hydrophobic surface: 325.605  Hydrophilic surface: 151.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.