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NCID-ZINC01602029

 MMsINC code: MMs02254906
Type: Neutral
Formula: C7H10O3
SMILES:   O=C1CCC(C(O)=O)C1C
InChI:   InChI=1/C7H10O3/c1-4-5(7(9)10)2-3-6(4)8/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.154 g/mol  logS: 0.00957  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238654  Sterimol/B1: 2.51375  Sterimol/B2: 2.56651  Sterimol/B3: 3.5086
  Sterimol/B4: 5.47417  Sterimol/L: 9.19512 
 
 Surface and Volume Properties
  Accessible surface: 307.444  Positive charged surface: 194.803  Negative charged surface: 112.642  Volume: 133.875
  Hydrophobic surface: 163.783  Hydrophilic surface: 143.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02254907
NCID-ZINC01602029