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CHEMDIV-ZINC05125562

 MMsINC code: MMs00990142
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(=O)Cc1ccccc1)C(=O)NCCCO
InChI:   InChI=1/C23H28N2O5/c26-15-7-14-24-23(29)20(25-21(27)16-18-8-3-1-4-9-18)12-13-22(28)30-17-19-10-5-2-6-11-19/h1-6,8-11,20,26H,7,12-17H2,(H,24,29)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.02404  SlogP: 2.00247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534924  Sterimol/B1: 2.1886  Sterimol/B2: 2.925  Sterimol/B3: 4.62268
  Sterimol/B4: 14.5887  Sterimol/L: 18.4346 
 
 Surface and Volume Properties
  Accessible surface: 781.075  Positive charged surface: 508.5  Negative charged surface: 272.575  Volume: 407.25
  Hydrophobic surface: 619.751  Hydrophilic surface: 161.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.