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NCID-ZINC04758554

 MMsINC code: MMs02400813
Type: Neutral
Formula: C20H30O3
SMILES:   O(C)C=1CC2=C(C3C(C4CC(O)(C)C(O)C4(CC3)C)CC2)CC=1
InChI:   InChI=1/C20H30O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,15-18,21-22H,4,6-11H2,1-3H3/t15-,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)=123.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.43259  SlogP: 3.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839394  Sterimol/B1: 1.969  Sterimol/B2: 3.54252  Sterimol/B3: 5.48706
  Sterimol/B4: 5.58776  Sterimol/L: 16.5177 
 
 Surface and Volume Properties
  Accessible surface: 546.821  Positive charged surface: 435.614  Negative charged surface: 111.206  Volume: 325.125
  Hydrophobic surface: 417.834  Hydrophilic surface: 128.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.