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PUBCHEM-ZINC04760493

 MMsINC code: MMs03167052
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)C
InChI:   InChI=1/C21H24N2O5/c1-15(23-21(26)28-14-18-11-7-4-8-12-18)19(24)22-16(2)20(25)27-13-17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,22,24)(H,23,26)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.61089  SlogP: 3.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313938  Sterimol/B1: 1.969  Sterimol/B2: 3.34206  Sterimol/B3: 4.10141
  Sterimol/B4: 7.75804  Sterimol/L: 23.2259 
 
 Surface and Volume Properties
  Accessible surface: 726.48  Positive charged surface: 438.107  Negative charged surface: 288.372  Volume: 372.5
  Hydrophobic surface: 553.097  Hydrophilic surface: 173.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.