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MICROSOURCE-ZINC01090510

 MMsINC code: MMs02187799
Type: Ionized
Formula: C20H20NO5+
SMILES:   O1c2c3c(C4C([NH+](C3)C)c3c(CC4O)cc4OCOc4c3)ccc2OC1
InChI:   InChI=1/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/p+1/t14-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.382 g/mol  logS: -2.9498  SlogP: 1.27607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074306  Sterimol/B1: 2.07869  Sterimol/B2: 2.4298  Sterimol/B3: 4.15257
  Sterimol/B4: 7.38985  Sterimol/L: 16.339 
 
 Surface and Volume Properties
  Accessible surface: 546.983  Positive charged surface: 409.757  Negative charged surface: 137.226  Volume: 322
  Hydrophobic surface: 387.772  Hydrophilic surface: 159.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02187798
MICROSOURCE-ZINC01090510