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PUBCHEM-ZINC06416325

 MMsINC code: MMs03717414
Type: Neutral
Formula: C26H42O3
SMILES:   OC1CC(CC(O)C1)CCC1=C2CCC(C(CC#CC(O)(C)C)C)C2(CCC1)C
InChI:   InChI=1/C26H42O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h18-19,21-23,27-29H,6-12,14-17H2,1-4H3/t18-,21-,22-,23-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -7.06647  SlogP: 4.98581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500908  Sterimol/B1: 2.80537  Sterimol/B2: 4.54918  Sterimol/B3: 4.69714
  Sterimol/B4: 6.42797  Sterimol/L: 20.9895 
 
 Surface and Volume Properties
  Accessible surface: 729.874  Positive charged surface: 544.487  Negative charged surface: 185.386  Volume: 435.75
  Hydrophobic surface: 510.078  Hydrophilic surface: 219.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.