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NCID-ZINC04916853

 MMsINC code: MMs02415943
Type: Neutral
Formula: C26H38O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(=O)\C=C\C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H38O5/c1-16(27)31-18-11-13-25(2)17(15-18)5-6-19-20-7-8-22(23(28)9-10-24(29)30-4)26(20,3)14-12-21(19)25/h9-10,17-22H,5-8,11-15H2,1-4H3/b10-9+/t17-,18+,19+,20-,21+,22-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.585 g/mol  logS: -7.72865  SlogP: 4.8753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881644  Sterimol/B1: 2.45514  Sterimol/B2: 3.93662  Sterimol/B3: 4.93114
  Sterimol/B4: 6.29725  Sterimol/L: 21.6177 
 
 Surface and Volume Properties
  Accessible surface: 696.516  Positive charged surface: 490.083  Negative charged surface: 206.433  Volume: 429.75
  Hydrophobic surface: 570.568  Hydrophilic surface: 125.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.