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ACROSORGANICS-ZINC06661659

 MMsINC code: MMs00018996
Type: Neutral
Formula: C6H10O3
SMILES:   OC1CCCC1C(O)=O
InChI:   InChI=1/C6H10O3/c7-5-3-1-2-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: 0.10553  SlogP: 0.232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224026  Sterimol/B1: 3.05137  Sterimol/B2: 3.118  Sterimol/B3: 3.17124
  Sterimol/B4: 4.7819  Sterimol/L: 9.11195 
 
 Surface and Volume Properties
  Accessible surface: 300.278  Positive charged surface: 216.534  Negative charged surface: 83.7435  Volume: 122.75
  Hydrophobic surface: 169.967  Hydrophilic surface: 130.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00018997
ACROSORGANICS-ZINC06661659