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NCID-ZINC05808552

 MMsINC code: MMs02498600
Type: Neutral
Formula: C27H39N2O7P
SMILES:   P(OCC)(OCC)(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)Cc1ccc(OC)c
c1
InChI:   InChI=1/C27H39N2O7P/c1-6-35-37(32,36-7-2)25(18-21-13-15-23(33-5)16-14-21)29-26(30)24(17-20(3)4)28-27(31)34-19-22-11-9-8-10-12-22/h8-16,20,24-25H,6-7,17-19H2,1-5H3,(H,28,31)(H,29,30)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.59 g/mol  logS: -5.77556  SlogP: 4.48337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102796  Sterimol/B1: 2.19059  Sterimol/B2: 2.80481  Sterimol/B3: 7.80693
  Sterimol/B4: 9.82173  Sterimol/L: 21.5638 
 
 Surface and Volume Properties
  Accessible surface: 846.692  Positive charged surface: 570.168  Negative charged surface: 276.524  Volume: 517.375
  Hydrophobic surface: 666.931  Hydrophilic surface: 179.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.