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ENAMINE-ZINC03239507

 MMsINC code: MMs01323904
Type: Neutral
Formula: C19H26O5
SMILES:   o1cccc1\C=C\C(OCC(OC1CC(CCC1C(C)C)C)=O)=O
InChI:   InChI=1/C19H26O5/c1-13(2)16-8-6-14(3)11-17(16)24-19(21)12-23-18(20)9-7-15-5-4-10-22-15/h4-5,7,9-10,13-14,16-17H,6,8,11-12H2,1-3H3/b9-7+/t14-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.412 g/mol  logS: -5.65074  SlogP: 3.84  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571949  Sterimol/B1: 2.00149  Sterimol/B2: 3.60744  Sterimol/B3: 3.94738
  Sterimol/B4: 9.01088  Sterimol/L: 18.6239 
 
 Surface and Volume Properties
  Accessible surface: 628.969  Positive charged surface: 392.908  Negative charged surface: 236.062  Volume: 335.25
  Hydrophobic surface: 495.576  Hydrophilic surface: 133.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.