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PUBCHEM-ZINC06089514

 MMsINC code: MMs03535400
Type: Neutral
Formula: C30H36N2O6
SMILES:   Oc1cc2c(n(CCCCCCn3c4c(cc(O)cc4)c(C(OCC)=O)c3C)c(C)c2C(OCC)=O
)cc1
InChI:   InChI=1/C30H36N2O6/c1-5-37-29(35)27-19(3)31(25-13-11-21(33)17-23(25)27)15-9-7-8-10-16-32-20(4)28(30(36)38-6-2)24-18-22(34)12-14-26(24)32/h11-14,17-18,33-34H,5-10,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.626 g/mol  logS: -5.67488  SlogP: 6.77084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492333  Sterimol/B1: 2.08847  Sterimol/B2: 2.16169  Sterimol/B3: 6.818
  Sterimol/B4: 9.37743  Sterimol/L: 22.3041 
 
 Surface and Volume Properties
  Accessible surface: 923.27  Positive charged surface: 592.875  Negative charged surface: 319.202  Volume: 517.625
  Hydrophobic surface: 698.859  Hydrophilic surface: 224.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.