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NCID-ZINC04775353

 MMsINC code: MMs02404089
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C(C)C
InChI:   InChI=1/C21H30O2/c1-13(2)21(23)11-9-19-18-6-4-14-12-15(22)5-7-16(14)17(18)8-10-20(19,21)3/h5,7,12-13,17-19,22-23H,4,6,8-11H2,1-3H3/t17-,18-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.94914  SlogP: 4.63537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123538  Sterimol/B1: 3.50894  Sterimol/B2: 3.57938  Sterimol/B3: 4.88476
  Sterimol/B4: 5.03003  Sterimol/L: 15.635 
 
 Surface and Volume Properties
  Accessible surface: 529.725  Positive charged surface: 362.591  Negative charged surface: 167.135  Volume: 326
  Hydrophobic surface: 402.726  Hydrophilic surface: 126.999
 
 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.