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PUBCHEM-ZINC04097131

 MMsINC code: MMs03090288
Type: Neutral
Formula: C20H25N3O7
SMILES:   Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)C(=O)N
InChI:   InChI=1/C20H25N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,20,23-27,30H,1-2,7,10H2,(H2,21,28)(H,22,29)/t13-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.434 g/mol  logS: -2.18011  SlogP: 0.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442673  Sterimol/B1: 2.46802  Sterimol/B2: 2.4982  Sterimol/B3: 5.64822
  Sterimol/B4: 8.02222  Sterimol/L: 21.5096 
 
 Surface and Volume Properties
  Accessible surface: 719.737  Positive charged surface: 469.662  Negative charged surface: 250.075  Volume: 381.125
  Hydrophobic surface: 369.983  Hydrophilic surface: 349.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.