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PUBCHEM-ZINC05751281

 MMsINC code: MMs03370740
Type: Neutral
Formula: C26H45NO4
SMILES:   OC1CC2C(C3CCC(C(CCCNCC(O)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H45NO4/c1-16(5-4-12-27-15-24(30)31)20-8-9-21-19-7-6-17-13-18(28)10-11-25(17,2)22(19)14-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3,(H,30,31)/t16-,17-,18-,19-,20+,21+,22-,23+,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.649 g/mol  logS: -5.72374  SlogP: 4.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062336  Sterimol/B1: 2.83798  Sterimol/B2: 4.10601  Sterimol/B3: 4.53937
  Sterimol/B4: 5.67874  Sterimol/L: 22.8446 
 
 Surface and Volume Properties
  Accessible surface: 702.151  Positive charged surface: 535.978  Negative charged surface: 166.173  Volume: 443.25
  Hydrophobic surface: 461.226  Hydrophilic surface: 240.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.