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NCID-ZINC04917013

 MMsINC code: MMs02415984
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)CCC(C)C)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O3/c1-16(2)5-10-23(27)28-18-11-13-24(3)17(15-18)6-7-19-20-8-9-22(26)25(20,4)14-12-21(19)24/h6,16,18-21H,5,7-15H2,1-4H3/t18-,19-,20-,21-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -5.87642  SlogP: 5.8663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456438  Sterimol/B1: 2.67232  Sterimol/B2: 3.46953  Sterimol/B3: 4.27259
  Sterimol/B4: 5.44422  Sterimol/L: 20.819 
 
 Surface and Volume Properties
  Accessible surface: 666.131  Positive charged surface: 471.855  Negative charged surface: 194.276  Volume: 406
  Hydrophobic surface: 512.721  Hydrophilic surface: 153.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.