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NCID-ZINC04972814

 MMsINC code: MMs02421574
Type: Neutral
Formula: C27H46O
SMILES:   OCC1C2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h10,18-22,24-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,22+,24-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -10.525  SlogP: 7.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597912  Sterimol/B1: 3.15613  Sterimol/B2: 4.087  Sterimol/B3: 4.62211
  Sterimol/B4: 6.39549  Sterimol/L: 19.5641 
 
 Surface and Volume Properties
  Accessible surface: 678.362  Positive charged surface: 518.653  Negative charged surface: 159.708  Volume: 435.375
  Hydrophobic surface: 530.668  Hydrophilic surface: 147.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.