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NCID-ZINC05706761

 MMsINC code: MMs02487501
Type: Neutral
Formula: C23H26N2O6
SMILES:   O(C(=O)C1N(CCC1)C(=O)C(NC(OCc1ccccc1)=O)CO)Cc1ccccc1
InChI:   InChI=1/C23H26N2O6/c26-14-19(24-23(29)31-16-18-10-5-2-6-11-18)21(27)25-13-7-12-20(25)22(28)30-15-17-8-3-1-4-9-17/h1-6,8-11,19-20,26H,7,12-16H2,(H,24,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.469 g/mol  logS: -4.20032  SlogP: 2.5409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541996  Sterimol/B1: 2.89244  Sterimol/B2: 3.96822  Sterimol/B3: 4.06776
  Sterimol/B4: 8.84744  Sterimol/L: 21.1271 
 
 Surface and Volume Properties
  Accessible surface: 763.439  Positive charged surface: 489.401  Negative charged surface: 274.038  Volume: 406.875
  Hydrophobic surface: 609.301  Hydrophilic surface: 154.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.