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PUBCHEM-ZINC03942955

 MMsINC code: MMs03084922
Type: Neutral
Formula: C33H35N2O5P
SMILES:   P1(O)(=O)C(N(Cc2ccc(cc2)CO)C(=O)N(Cc2ccc(cc2)CO)C1Cc1ccccc1)
Cc1ccccc1
InChI:   InChI=1/C33H35N2O5P/c36-23-29-15-11-27(12-16-29)21-34-31(19-25-7-3-1-4-8-25)41(39,40)32(20-26-9-5-2-6-10-26)35(33(34)38)22-28-13-17-30(24-37)18-14-28/h1-18,31-32,36-37H,19-24H2,(H,39,40)/t31-,32-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.626 g/mol  logS: -5.46033  SlogP: 5.51234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220075  Sterimol/B1: 2.4504  Sterimol/B2: 3.09835  Sterimol/B3: 7.10807
  Sterimol/B4: 12.6249  Sterimol/L: 17.6451 
 
 Surface and Volume Properties
  Accessible surface: 820.151  Positive charged surface: 511.25  Negative charged surface: 308.901  Volume: 543.125
  Hydrophobic surface: 639.422  Hydrophilic surface: 180.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03084923
PUBCHEM-ZINC03942955