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LOPAC-ZINC03995991

 MMsINC code: MMs02126161
Type: Neutral
Formula: C29H46N2O3S
SMILES:   S(C(C(O)=O)(C)C)c1ccc(cc1)CCN(CCCCC1CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.764 g/mol  logS: -8.50399  SlogP: 7.27927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480886  Sterimol/B1: 3.01635  Sterimol/B2: 3.89637  Sterimol/B3: 4.69045
  Sterimol/B4: 11.7412  Sterimol/L: 21.6815 
 
 Surface and Volume Properties
  Accessible surface: 887.957  Positive charged surface: 638.809  Negative charged surface: 249.148  Volume: 521.5
  Hydrophobic surface: 729.883  Hydrophilic surface: 158.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02126162
LOPAC-ZINC03995991