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NCID-ZINC04532029

 MMsINC code: MMs02390026
Type: Neutral
Formula: C27H42O4
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C=CC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h13,15,17,19-24H,6-12,14,16H2,1-5H3/t17-,19+,20+,21-,22-,23+,24-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -8.10149  SlogP: 5.9423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535416  Sterimol/B1: 2.05165  Sterimol/B2: 3.73462  Sterimol/B3: 4.42362
  Sterimol/B4: 6.57636  Sterimol/L: 23.4451 
 
 Surface and Volume Properties
  Accessible surface: 715.934  Positive charged surface: 530.079  Negative charged surface: 185.855  Volume: 444.75
  Hydrophobic surface: 573.32  Hydrophilic surface: 142.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.