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NCID-ZINC05544387

 MMsINC code: MMs02473285
Type: Neutral
Formula: C20H28O3
SMILES:   OC1=C(C)C(=O)C23C(C1=O)C(CCC2C(CC3C=C(C)C)C)C
InChI:   InChI=1/C20H28O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h8,11-12,14-16,21H,6-7,9H2,1-5H3/t11-,12-,14+,15+,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -5.19396  SlogP: 4.2411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.624882  Sterimol/B1: 2.26349  Sterimol/B2: 2.4456  Sterimol/B3: 6.75128
  Sterimol/B4: 8.36434  Sterimol/L: 10.6535 
 
 Surface and Volume Properties
  Accessible surface: 501.444  Positive charged surface: 351.377  Negative charged surface: 150.067  Volume: 316.75
  Hydrophobic surface: 405.408  Hydrophilic surface: 96.036
 
 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.