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NCID-ZINC04429830

 MMsINC code: MMs02387789
Type: Neutral
Formula: C21H28O2
SMILES:   O=C1CCC2(C(=C1)CCC1C3CC\C(=C\CO)\C3(CC=C12)C)C
InChI:   InChI=1/C21H28O2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22)5-3-15-13-16(23)7-10-21(15,19)2/h8-9,13,17-18,22H,3-7,10-12H2,1-2H3/b14-9-/t17-,18-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.19119  SlogP: 4.3571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128717  Sterimol/B1: 1.969  Sterimol/B2: 4.38928  Sterimol/B3: 5.20252
  Sterimol/B4: 5.5089  Sterimol/L: 14.3774 
 
 Surface and Volume Properties
  Accessible surface: 528.967  Positive charged surface: 362.661  Negative charged surface: 166.306  Volume: 321.75
  Hydrophobic surface: 372.859  Hydrophilic surface: 156.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.