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NCID-ZINC01605489

MMsINC code: MMs02257689

Type: Neutral
Formula: C14H20O3
SMILES:   O(C(C(OC(C)C)=O)C)c1ccc(cc1)CC
InChI:   InChI=1/C14H20O3/c1-5-12-6-8-13(9-7-12)17-11(4)14(15)16-10(2)3/h6-11H,5H2,1-4H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -3.8142  SlogP: 2.96787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674912  Sterimol/B1: 2.50124  Sterimol/B2: 2.77254  Sterimol/B3: 4.48498
  Sterimol/B4: 4.94653  Sterimol/L: 16.2218 
 
 Surface and Volume Properties
  Accessible surface: 511.785  Positive charged surface: 334.22  Negative charged surface: 177.565  Volume: 251.5
  Hydrophobic surface: 391.405  Hydrophilic surface: 120.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.