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SIAL-ZINC04544213

 MMsINC code: MMs03921751
Type: Ionized
Formula: C19H24NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(OCC)cc3)C=CC2O
InChI:   InChI=1/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -2.36242  SlogP: 0.47407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180274  Sterimol/B1: 3.52326  Sterimol/B2: 3.5805  Sterimol/B3: 4.59329
  Sterimol/B4: 6.26541  Sterimol/L: 14.7747 
 
 Surface and Volume Properties
  Accessible surface: 531.48  Positive charged surface: 419.648  Negative charged surface: 111.832  Volume: 310.625
  Hydrophobic surface: 391.915  Hydrophilic surface: 139.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03921750
SIAL-ZINC04544213