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PEAKDALE-ZINC01496389

 MMsINC code: MMs02609995
Type: Neutral
Formula: C20H25N3O6
SMILES:   O(c1ccccc1C(=O)NC(CC(C)C)C(OC)=O)c1nc(OC)nc(OC)c1
InChI:   InChI=1/C20H25N3O6/c1-12(2)10-14(19(25)27-4)21-18(24)13-8-6-7-9-15(13)29-17-11-16(26-3)22-20(23-17)28-5/h6-9,11-12,14H,10H2,1-5H3,(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -5.50919  SlogP: 2.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164104  Sterimol/B1: 4.44156  Sterimol/B2: 4.95863  Sterimol/B3: 6.51765
  Sterimol/B4: 7.46981  Sterimol/L: 16.1052 
 
 Surface and Volume Properties
  Accessible surface: 706.603  Positive charged surface: 525.214  Negative charged surface: 181.388  Volume: 381.625
  Hydrophobic surface: 575.204  Hydrophilic surface: 131.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.