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ENAMINE-ZINC05446732

 MMsINC code: MMs01614811
Type: Neutral
Formula: C22H30NO3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1cccnc1)c1ccccc1
InChI:   InChI=1/C22H30NO3P/c1-16(2)20-12-11-17(3)14-21(20)26-27(25,19-9-5-4-6-10-19)22(24)18-8-7-13-23-15-18/h4-10,13,15-17,20-22,24H,11-12,14H2,1-3H3/t17-,20-,21-,22+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.5872  SlogP: 4.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224386  Sterimol/B1: 2.46282  Sterimol/B2: 4.06677  Sterimol/B3: 6.45043
  Sterimol/B4: 6.98903  Sterimol/L: 14.0689 
 
 Surface and Volume Properties
  Accessible surface: 603.193  Positive charged surface: 418.012  Negative charged surface: 185.182  Volume: 386.75
  Hydrophobic surface: 511.204  Hydrophilic surface: 91.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.