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PUBCHEM-ZINC03872396

 MMsINC code: MMs03081252
Type: Neutral
Formula: C25H25N3O7
SMILES:   O(C)c1c(OC)c2[nH]c(cc2cc1OC)C(=O)N1CC(c2c3c([nH]c(c3)C(OC)=O
)c(O)cc12)C
InChI:   InChI=1/C25H25N3O7/c1-11-10-28(16-9-17(29)21-13(19(11)16)8-15(27-21)25(31)35-5)24(30)14-6-12-7-18(32-2)22(33-3)23(34-4)20(12)26-14/h6-9,11,26-27,29H,10H2,1-5H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.489 g/mol  logS: -4.69108  SlogP: 3.9311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202275  Sterimol/B1: 2.36387  Sterimol/B2: 3.33486  Sterimol/B3: 4.63129
  Sterimol/B4: 7.56016  Sterimol/L: 22.9575 
 
 Surface and Volume Properties
  Accessible surface: 764.705  Positive charged surface: 560.113  Negative charged surface: 194.328  Volume: 434.125
  Hydrophobic surface: 570.127  Hydrophilic surface: 194.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.