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NCID-ZINC01729312

 MMsINC code: MMs02352409
Type: Neutral
Formula: C21H26O4
SMILES:   O1CCOC12C1CC\C(=C/c3ccc(OC)cc3)\C(=O)C1(CCC2)C
InChI:   InChI=1/C21H26O4/c1-20-10-3-11-21(24-12-13-25-21)18(20)9-6-16(19(20)22)14-15-4-7-17(23-2)8-5-15/h4-5,7-8,14,18H,3,6,9-13H2,1-2H3/b16-14-/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.435 g/mol  logS: -3.76692  SlogP: 3.991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10044  Sterimol/B1: 2.65381  Sterimol/B2: 2.89436  Sterimol/B3: 4.9583
  Sterimol/B4: 6.01901  Sterimol/L: 17.2073 
 
 Surface and Volume Properties
  Accessible surface: 574.28  Positive charged surface: 444.929  Negative charged surface: 129.351  Volume: 337.625
  Hydrophobic surface: 535.995  Hydrophilic surface: 38.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.