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CHEMDIV-ZINC04134289

 MMsINC code: MMs00928539
Type: Neutral
Formula: C22H25NO3
SMILES:   O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccccc1)C1CCCC1C
InChI:   InChI=1/C22H25NO3/c1-13-7-6-10-19(13)26-22(25)21-14(2)20-17(23-21)11-16(12-18(20)24)15-8-4-3-5-9-15/h3-5,8-9,13,16,19,23H,6-7,10-12H2,1-2H3/t13-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -3.90846  SlogP: 4.58119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667186  Sterimol/B1: 2.15213  Sterimol/B2: 3.69316  Sterimol/B3: 4.1777
  Sterimol/B4: 7.60432  Sterimol/L: 18.2885 
 
 Surface and Volume Properties
  Accessible surface: 637.284  Positive charged surface: 421.671  Negative charged surface: 215.613  Volume: 352
  Hydrophobic surface: 527.089  Hydrophilic surface: 110.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.