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PUBCHEM-ZINC03105153

 MMsINC code: MMs02994403
Type: Neutral
Formula: C20H25NO3
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C20H25NO3/c1-3-20(23)17-9-11-19(12-10-17)24-14-18(22)13-21-15(2)16-7-5-4-6-8-16/h4-12,15,18,21-22H,3,13-14H2,1-2H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.60881  SlogP: 3.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036121  Sterimol/B1: 2.59206  Sterimol/B2: 3.38595  Sterimol/B3: 4.22191
  Sterimol/B4: 5.94438  Sterimol/L: 21.1336 
 
 Surface and Volume Properties
  Accessible surface: 644  Positive charged surface: 410.096  Negative charged surface: 233.904  Volume: 339.5
  Hydrophobic surface: 518.226  Hydrophilic surface: 125.774
 
 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


MMs02994404
PUBCHEM-ZINC03105153