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NCID-ZINC04759252

 MMsINC code: MMs02401274
Type: Neutral
Formula: C7H12O3
SMILES:   O1C(C)C(C)(C)C(O)C1=O
InChI:   InChI=1/C7H12O3/c1-4-7(2,3)5(8)6(9)10-4/h4-5,8H,1-3H3/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.87753  SlogP: 0.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.434794  Sterimol/B1: 3.0668  Sterimol/B2: 3.7299  Sterimol/B3: 4.13534
  Sterimol/B4: 4.34929  Sterimol/L: 8.76347 
 
 Surface and Volume Properties
  Accessible surface: 311.132  Positive charged surface: 198.048  Negative charged surface: 113.084  Volume: 140.75
  Hydrophobic surface: 151.942  Hydrophilic surface: 159.19
 
 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.