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NCID-ZINC04991311

 MMsINC code: MMs02425151
Type: Neutral
Formula: C20H24O3
SMILES:   OC1(CCC2C3C(c4c(cc(O)cc4)CC3)C(O)CC12C)C#C
InChI:   InChI=1/C20H24O3/c1-3-20(23)9-8-16-15-6-4-12-10-13(21)5-7-14(12)18(15)17(22)11-19(16,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/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)=114.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -3.79238  SlogP: 2.58338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134256  Sterimol/B1: 2.23631  Sterimol/B2: 4.0643  Sterimol/B3: 4.18406
  Sterimol/B4: 4.93402  Sterimol/L: 15.3591 
 
 Surface and Volume Properties
  Accessible surface: 516.852  Positive charged surface: 341.291  Negative charged surface: 175.561  Volume: 309.375
  Hydrophobic surface: 388.013  Hydrophilic surface: 128.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.