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NCID-ZINC01651878

 MMsINC code: MMs02291163
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)C(C(O)C)CC)CC
InChI:   InChI=1/C8H16O3/c1-4-7(6(3)9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.0495  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113471  Sterimol/B1: 2.55902  Sterimol/B2: 3.15467  Sterimol/B3: 3.99719
  Sterimol/B4: 5.10159  Sterimol/L: 12.0702 
 
 Surface and Volume Properties
  Accessible surface: 371.401  Positive charged surface: 266.396  Negative charged surface: 105.006  Volume: 169.25
  Hydrophobic surface: 244.626  Hydrophilic surface: 126.775
 
 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.