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NCID-ZINC04963299

 MMsINC code: MMs02419951
Type: Neutral
Formula: C31H52O2
SMILES:   O(C(=O)C)C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)
C
InChI:   InChI=1/C31H52O2/c1-20(2)10-9-11-21(3)24-13-14-25-23-12-15-27-29(5,6)28(33-22(4)32)17-19-31(27,8)26(23)16-18-30(24,25)7/h15,20-21,23-26,28H,9-14,16-19H2,1-8H3/t21-,23-,24-,25+,26-,28+,30-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.755 g/mol  logS: -11.3586  SlogP: 8.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507704  Sterimol/B1: 3.65921  Sterimol/B2: 4.38407  Sterimol/B3: 4.42088
  Sterimol/B4: 5.6855  Sterimol/L: 22.0664 
 
 Surface and Volume Properties
  Accessible surface: 755.836  Positive charged surface: 549.307  Negative charged surface: 206.529  Volume: 502.25
  Hydrophobic surface: 607.304  Hydrophilic surface: 148.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.