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NCID-ZINC05351044

 MMsINC code: MMs02453935
Type: Neutral
Formula: C19H23NO3
SMILES:   O1C(C)C(O)C(N)CC1OCc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H23NO3/c1-13-19(21)17(20)11-18(23-13)22-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17-19,21H,11-12,20H2,1H3/t13-,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.11747  SlogP: 2.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482779  Sterimol/B1: 2.07115  Sterimol/B2: 3.18643  Sterimol/B3: 4.17544
  Sterimol/B4: 6.78726  Sterimol/L: 18.8541 
 
 Surface and Volume Properties
  Accessible surface: 600.27  Positive charged surface: 371.251  Negative charged surface: 218.663  Volume: 316.5
  Hydrophobic surface: 467.314  Hydrophilic surface: 132.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02453936
NCID-ZINC05351044