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PUBCHEM-ZINC03932740

 MMsINC code: MMs03084797
Type: Neutral
Formula: C35H38N2O5
SMILES:   OC1C(O)C(N(Cc2cc(ccc2)CO)C(=O)N(Cc2cc(ccc2)CO)C1Cc1ccccc1)Cc
1ccccc1
InChI:   InChI=1/C35H38N2O5/c38-23-29-15-7-13-27(17-29)21-36-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)37(35(36)42)22-28-14-8-16-30(18-28)24-39/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1

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Potential Energy
Epot(MMFF94)=206.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.698 g/mol  logS: -5.87269  SlogP: 5.11894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186347  Sterimol/B1: 2.43816  Sterimol/B2: 3.38997  Sterimol/B3: 5.46516
  Sterimol/B4: 14.0587  Sterimol/L: 17.7372 
 
 Surface and Volume Properties
  Accessible surface: 822.318  Positive charged surface: 510.453  Negative charged surface: 311.865  Volume: 553.125
  Hydrophobic surface: 629.29  Hydrophilic surface: 193.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.