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SPECS-ZINC04128721

 MMsINC code: MMs03937655
Type: Neutral
Formula: C26H45NO4
SMILES:   OC1CC2C(C3CCC(C(CCC(=O)NCCO)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H45NO4/c1-16(4-9-24(31)27-12-13-28)20-7-8-21-19-6-5-17-14-18(29)10-11-25(17,2)22(19)15-23(30)26(20,21)3/h16-23,28-30H,4-15H2,1-3H3,(H,27,31)/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)=194.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.649 g/mol  logS: -5.61114  SlogP: 3.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780181  Sterimol/B1: 3.3404  Sterimol/B2: 4.36766  Sterimol/B3: 5.20811
  Sterimol/B4: 5.24659  Sterimol/L: 20.7584 
 
 Surface and Volume Properties
  Accessible surface: 696.841  Positive charged surface: 553.34  Negative charged surface: 143.5  Volume: 445.25
  Hydrophobic surface: 490.013  Hydrophilic surface: 206.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.