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NCID-ZINC05566363

 MMsINC code: MMs02475433
Type: Neutral
Formula: C21H28O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(\C=C\C)c(O)cc1CC3
InChI:   InChI=1/C21H28O2/c1-3-4-14-11-17-13(12-19(14)22)5-6-16-15(17)9-10-21(2)18(16)7-8-20(21)23/h3-4,11-12,15-16,18,20,22-23H,5-10H2,1-2H3/b4-3+/t15-,16+,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.33203  SlogP: 4.64227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062599  Sterimol/B1: 2.50695  Sterimol/B2: 3.10719  Sterimol/B3: 3.64239
  Sterimol/B4: 8.00786  Sterimol/L: 15.2665 
 
 Surface and Volume Properties
  Accessible surface: 558.341  Positive charged surface: 396.623  Negative charged surface: 161.717  Volume: 324.125
  Hydrophobic surface: 441.46  Hydrophilic surface: 116.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.