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MDPI-ZINC03851916

 MMsINC code: MMs02183565
Type: Neutral
Formula: C27H27N2O6P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)C(NC(=O)CCCCN1C(=O)c2c(cccc2)C1=O
)C
InChI:   InChI=1/C27H27N2O6P/c1-20(36(33,34-21-12-4-2-5-13-21)35-22-14-6-3-7-15-22)28-25(30)18-10-11-19-29-26(31)23-16-8-9-17-24(23)27(29)32/h2-9,12-17,20H,10-11,18-19H2,1H3,(H,28,30)/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.495 g/mol  logS: -6.0257  SlogP: 4.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341298  Sterimol/B1: 2.35198  Sterimol/B2: 3.11766  Sterimol/B3: 4.09348
  Sterimol/B4: 9.96316  Sterimol/L: 23.067 
 
 Surface and Volume Properties
  Accessible surface: 818.447  Positive charged surface: 483.809  Negative charged surface: 334.638  Volume: 469.25
  Hydrophobic surface: 667.72  Hydrophilic surface: 150.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.