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PUBCHEM-ZINC05840868

 MMsINC code: MMs03410705
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(CCC)C(O)=O)CC
InChI:   InChI=1/C7H14O3/c1-3-5-6(7(8)9)10-4-2/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.10043  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105968  Sterimol/B1: 2.65138  Sterimol/B2: 2.72598  Sterimol/B3: 3.03199
  Sterimol/B4: 6.57031  Sterimol/L: 10.7369 
 
 Surface and Volume Properties
  Accessible surface: 361.292  Positive charged surface: 258.809  Negative charged surface: 102.483  Volume: 154.125
  Hydrophobic surface: 222.655  Hydrophilic surface: 138.637
 
 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


MMs03410706
PUBCHEM-ZINC05840868