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PUBCHEM-ZINC04127924

 MMsINC code: MMs03093276
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)C1C2N(C(CC1)CC2)C
InChI:   InChI=1/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.50275  SlogP: 1.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108178  Sterimol/B1: 2.57578  Sterimol/B2: 4.15677  Sterimol/B3: 5.2192
  Sterimol/B4: 5.22858  Sterimol/L: 15.0966 
 
 Surface and Volume Properties
  Accessible surface: 540.054  Positive charged surface: 398.345  Negative charged surface: 141.708  Volume: 291.125
  Hydrophobic surface: 470.941  Hydrophilic surface: 69.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03093277
PUBCHEM-ZINC04127924