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NCID-ZINC04974693

 MMsINC code: MMs02422733
Type: Neutral
Formula: C26H30N2O7
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCCC)=O)C)C(C(OCCCC)=O)=C(NC(=O)C)C(=O
)C=2C
InChI:   InChI=1/C26H30N2O7/c1-6-8-12-33-25(31)17-11-10-14(3)23-19(17)28-21-18(26(32)34-13-9-7-2)20(27-16(5)29)22(30)15(4)24(21)35-23/h10-11H,6-9,12-13H2,1-5H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.533 g/mol  logS: -7.22812  SlogP: 4.00702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209354  Sterimol/B1: 2.978  Sterimol/B2: 2.99491  Sterimol/B3: 7.06775
  Sterimol/B4: 7.39195  Sterimol/L: 18.2137 
 
 Surface and Volume Properties
  Accessible surface: 739.708  Positive charged surface: 524.198  Negative charged surface: 215.511  Volume: 455.5
  Hydrophobic surface: 584.079  Hydrophilic surface: 155.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.