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NCID-ZINC04721200

 MMsINC code: MMs02396960
Type: Neutral
Formula: C20H28O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)C=C1)C)C
InChI:   InChI=1/C20H28O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h4,7,10,14-17,22-23H,5-6,8-9,11H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -3.5553  SlogP: 3.0161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202735  Sterimol/B1: 1.98709  Sterimol/B2: 3.75544  Sterimol/B3: 5.83826
  Sterimol/B4: 5.83914  Sterimol/L: 14.0222 
 
 Surface and Volume Properties
  Accessible surface: 507.705  Positive charged surface: 335.248  Negative charged surface: 172.458  Volume: 315.5
  Hydrophobic surface: 329.959  Hydrophilic surface: 177.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.