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NCID-ZINC04582665

 MMsINC code: MMs02391901
Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C)C(=O)C
InChI:   InChI=1/C25H36O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h6,19-22H,7-14H2,1-5H3/t19-,20-,21+,22+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.19158  SlogP: 4.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202915  Sterimol/B1: 3.40391  Sterimol/B2: 3.44998  Sterimol/B3: 5.04444
  Sterimol/B4: 7.25777  Sterimol/L: 15.3397 
 
 Surface and Volume Properties
  Accessible surface: 605.197  Positive charged surface: 398.882  Negative charged surface: 206.315  Volume: 410.625
  Hydrophobic surface: 488.631  Hydrophilic surface: 116.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.