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NCID-ZINC05552712

 MMsINC code: MMs02474683
Type: Neutral
Formula: C30H50O4
SMILES:   OC1C(O)C2(C(C3=CCC4C(CCC5C(C)(C)C(O)CCC45C)(C)C3(CC2)C)CC1(C
)C)CO
InChI:   InChI=1/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22+,23+,24-,27-,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.726 g/mol  logS: -6.36735  SlogP: 5.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282837  Sterimol/B1: 3.24302  Sterimol/B2: 3.32552  Sterimol/B3: 5.78998
  Sterimol/B4: 7.74916  Sterimol/L: 14.4731 
 
 Surface and Volume Properties
  Accessible surface: 631.744  Positive charged surface: 476.926  Negative charged surface: 154.818  Volume: 482.5
  Hydrophobic surface: 414.815  Hydrophilic surface: 216.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.