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NCID-ZINC01599029

 MMsINC code: MMs02252438
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(C(O)=O)C)C(=O)C(C)C
InChI:   InChI=1/C7H12O4/c1-4(2)7(10)11-5(3)6(8)9/h4-5H,1-3H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.73266  SlogP: 0.6587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157988  Sterimol/B1: 2.25301  Sterimol/B2: 2.7013  Sterimol/B3: 3.80025
  Sterimol/B4: 4.57324  Sterimol/L: 11.599 
 
 Surface and Volume Properties
  Accessible surface: 362.65  Positive charged surface: 235.33  Negative charged surface: 127.32  Volume: 151.75
  Hydrophobic surface: 181.648  Hydrophilic surface: 181.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02252439
NCID-ZINC01599029