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IBS-ZINC00485912

 MMsINC code: MMs01736858
Type: Ionized
Formula: C15H22NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)C)c2OC
InChI:   InChI=1/C15H21NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,9,11,17H,4-6,8H2,1-3H3/p+1/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.344 g/mol  logS: -1.74773  SlogP: 0.40217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276363  Sterimol/B1: 2.30524  Sterimol/B2: 2.52687  Sterimol/B3: 6.15981
  Sterimol/B4: 7.49844  Sterimol/L: 12.5305 
 
 Surface and Volume Properties
  Accessible surface: 498.833  Positive charged surface: 427.015  Negative charged surface: 71.8178  Volume: 273.125
  Hydrophobic surface: 384.041  Hydrophilic surface: 114.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01736857
IBS-ZINC00485912