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NCID-ZINC01765714

 MMsINC code: MMs02369577
Type: Neutral
Formula: C22H28O2
SMILES:   O1C(C12CC1(CCC3(OC34C=CC=C4)CC1)C=C2)C1CCCCC1
InChI:   InChI=1/C22H28O2/c1-2-6-17(7-3-1)18-20(23-18)13-10-19(16-20)11-14-22(15-12-19)21(24-22)8-4-5-9-21/h4-5,8-10,13,17-18H,1-3,6-7,11-12,14-16H2/t18-,19-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.464 g/mol  logS: -4.95174  SlogP: 4.8584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967217  Sterimol/B1: 3.06446  Sterimol/B2: 3.2083  Sterimol/B3: 5.22784
  Sterimol/B4: 5.26398  Sterimol/L: 17.1501 
 
 Surface and Volume Properties
  Accessible surface: 574.73  Positive charged surface: 378.528  Negative charged surface: 196.203  Volume: 338.625
  Hydrophobic surface: 529.612  Hydrophilic surface: 45.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.