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MICROSOURCE-ZINC03197443

 MMsINC code: MMs02187983
Type: Ionized
Formula: C17H20NO4+
SMILES:   O1c2c(OC1)cc1c(C34C([NH+](CC3O)C1)CC(OC)C=C4)c2
InChI:   InChI=1/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -2.0654  SlogP: 0.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210027  Sterimol/B1: 2.18694  Sterimol/B2: 2.79263  Sterimol/B3: 5.51822
  Sterimol/B4: 7.2915  Sterimol/L: 14.1006 
 
 Surface and Volume Properties
  Accessible surface: 495.569  Positive charged surface: 398.206  Negative charged surface: 97.3625  Volume: 283
  Hydrophobic surface: 355.418  Hydrophilic surface: 140.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02187982
MICROSOURCE-ZINC03197443