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NCID-ZINC05574237

 MMsINC code: MMs02476976
Type: Neutral
Formula: C27H49O4P
SMILES:   P(OC1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(O)(O)=O
InChI:   InChI=1/C27H49O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3,(H2,28,29,30)/t19-,20-,21-,22+,23+,24-,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.659 g/mol  logS: -11.1602  SlogP: 6.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668478  Sterimol/B1: 2.2584  Sterimol/B2: 3.66715  Sterimol/B3: 4.69412
  Sterimol/B4: 8.94032  Sterimol/L: 21.2113 
 
 Surface and Volume Properties
  Accessible surface: 749.944  Positive charged surface: 528.716  Negative charged surface: 221.229  Volume: 477.125
  Hydrophobic surface: 518.974  Hydrophilic surface: 230.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02476977
NCID-ZINC05574237