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NCID-ZINC04416301

 MMsINC code: MMs02386142
Type: Neutral
Formula: C22H31O4PS
SMILES:   S=P(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(OCC)OCC
InChI:   InChI=1/C22H31O4PS/c1-4-24-27(28,25-5-2)26-16-7-9-17-15(14-16)6-8-19-18(17)12-13-22(3)20(19)10-11-21(22)23/h7,9,14,18-20H,4-6,8,10-13H2,1-3H3/t18-,19-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -6.56537  SlogP: 5.78807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537457  Sterimol/B1: 2.69304  Sterimol/B2: 3.45885  Sterimol/B3: 3.84526
  Sterimol/B4: 7.43962  Sterimol/L: 19.0187 
 
 Surface and Volume Properties
  Accessible surface: 667.952  Positive charged surface: 444.382  Negative charged surface: 223.57  Volume: 399
  Hydrophobic surface: 499.884  Hydrophilic surface: 168.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.