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NCID-ZINC05574235

 MMsINC code: MMs02476974
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1305 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: 0.0455794  Sterimol/B1: 4.00518  Sterimol/B2: 4.02683  Sterimol/B3: 4.28149
  Sterimol/B4: 4.69673  Sterimol/L: 23.9635 
 
 Surface and Volume Properties
  Accessible surface: 749.874  Positive charged surface: 530.847  Negative charged surface: 219.027  Volume: 476.375
  Hydrophobic surface: 519.014  Hydrophilic surface: 230.86
 
 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


MMs02476975
NCID-ZINC05574235