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PUBCHEM-ZINC03932068

 MMsINC code: MMs03084785
Type: Neutral
Formula: C34H37N2O5P
SMILES:   P12(OC(C(O)C(N1Cc1ccc(cc1)CO)Cc1ccccc1)C(N2Cc1ccc(cc1)CO)Cc1
ccccc1)=O
InChI:   InChI=1/C34H37N2O5P/c37-23-29-15-11-27(12-16-29)21-35-31(19-25-7-3-1-4-8-25)33(39)34-32(20-26-9-5-2-6-10-26)36(42(35,40)41-34)22-28-13-17-30(24-38)18-14-28/h1-18,31-34,37-39H,19-24H2/t31-,32-,33+,34+,42+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.653 g/mol  logS: -5.73428  SlogP: 5.07474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121683  Sterimol/B1: 2.15732  Sterimol/B2: 2.71127  Sterimol/B3: 6.59745
  Sterimol/B4: 12.3401  Sterimol/L: 17.1041 
 
 Surface and Volume Properties
  Accessible surface: 818.62  Positive charged surface: 490.297  Negative charged surface: 328.323  Volume: 552.375
  Hydrophobic surface: 621.868  Hydrophilic surface: 196.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.