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NCID-ZINC05080978

 MMsINC code: MMs02437450
Type: Neutral
Formula: C27H39NO4
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(/C(=C\C#N)/COC(=O)C)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C27H39NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h11,20-25H,5-10,12-13,15-16H2,1-4H3/b19-11+/t20-,21-,22+,23-,24+,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.612 g/mol  logS: -8.41852  SlogP: 5.59008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17156  Sterimol/B1: 2.52624  Sterimol/B2: 4.24043  Sterimol/B3: 4.62253
  Sterimol/B4: 10.1162  Sterimol/L: 15.9927 
 
 Surface and Volume Properties
  Accessible surface: 662.655  Positive charged surface: 442.454  Negative charged surface: 220.201  Volume: 438.125
  Hydrophobic surface: 516.036  Hydrophilic surface: 146.619
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.