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IBS-ZINC02091767

 MMsINC code: MMs01782430
Type: Ionized
Formula: C19H22NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCC)C(=O)[O-])C)c2)C(=CC1=O)CC
InChI:   InChI=1/C19H23NO6/c1-4-6-15(19(23)24)20-18(22)11(3)25-13-7-8-14-12(5-2)9-17(21)26-16(14)10-13/h7-11,15H,4-6H2,1-3H3,(H,20,22)(H,23,24)/p-1/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.386 g/mol  logS: -5.46727  SlogP: 1.2011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826528  Sterimol/B1: 2.37609  Sterimol/B2: 4.40659  Sterimol/B3: 4.69609
  Sterimol/B4: 7.90062  Sterimol/L: 17.8266 
 
 Surface and Volume Properties
  Accessible surface: 642.247  Positive charged surface: 376.566  Negative charged surface: 265.682  Volume: 342.125
  Hydrophobic surface: 396.058  Hydrophilic surface: 246.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01782429
IBS-ZINC02091767