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ACROSORGANICS-ZINC04261947

 MMsINC code: MMs00017044
Type: Neutral
Formula: C7H16O3
SMILES:   OC(C(O)CO)CCCC
InChI:   InChI=1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.54234  SlogP: -0.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756387  Sterimol/B1: 2.52567  Sterimol/B2: 3.26749  Sterimol/B3: 3.35332
  Sterimol/B4: 3.64134  Sterimol/L: 13.1672 
 
 Surface and Volume Properties
  Accessible surface: 366.134  Positive charged surface: 279.917  Negative charged surface: 86.2174  Volume: 157.375
  Hydrophobic surface: 212.591  Hydrophilic surface: 153.543
 
 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: no related molecules available.