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ACROSORGANICS-ZINC00404121

 MMsINC code: MMs00007651
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)C(CC(C)C)C(OC)=O)C
InChI:   InChI=1/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -2.03623  SlogP: 0.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157973  Sterimol/B1: 2.15298  Sterimol/B2: 2.94033  Sterimol/B3: 4.88775
  Sterimol/B4: 6.80775  Sterimol/L: 11.0437 
 
 Surface and Volume Properties
  Accessible surface: 410.288  Positive charged surface: 323.153  Negative charged surface: 87.1349  Volume: 189.5
  Hydrophobic surface: 310.921  Hydrophilic surface: 99.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.