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PUBCHEM-ZINC03942958

 MMsINC code: MMs03084925
Type: Ionized
Formula: C33H34N2O5P-
SMILES:   P1(=O)([O-])C(N(Cc2ccc(cc2)CO)C(=O)N(Cc2ccc(cc2)CO)C1Cc1cccc
c1)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)/p-1/t31-,32+

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Potential Energy
Epot(MMFF94)=111.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.618 g/mol  logS: -5.53185  SlogP: 4.88034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140112  Sterimol/B1: 2.23265  Sterimol/B2: 3.49576  Sterimol/B3: 6.76931
  Sterimol/B4: 8.53747  Sterimol/L: 16.8854 
 
 Surface and Volume Properties
  Accessible surface: 800.031  Positive charged surface: 494.328  Negative charged surface: 305.702  Volume: 552.25
  Hydrophobic surface: 606.271  Hydrophilic surface: 193.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03084924
PUBCHEM-ZINC03942958