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NCID-ZINC05046114

 MMsINC code: MMs02431602
Type: Neutral
Formula: C14H16O4
SMILES:   O(C(=O)C=1C2C3CC(=CC3C(C=1)C2)C(OC)=O)C
InChI:   InChI=1/C14H16O4/c1-17-13(15)8-5-9-7-3-11(10(9)6-8)12(4-7)14(16)18-2/h4-5,7,9-11H,3,6H2,1-2H3/t7-,9-,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -2.56748  SlogP: 1.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116865  Sterimol/B1: 3.35431  Sterimol/B2: 3.6822  Sterimol/B3: 3.71771
  Sterimol/B4: 6.53289  Sterimol/L: 13.2847 
 
 Surface and Volume Properties
  Accessible surface: 476.427  Positive charged surface: 363.034  Negative charged surface: 113.393  Volume: 235.375
  Hydrophobic surface: 366.905  Hydrophilic surface: 109.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.