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IBS-ZINC02091770

 MMsINC code: MMs01782433
Type: Neutral
Formula: C19H23NO6
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)/t11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -5.20682  SlogP: 2.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533849  Sterimol/B1: 3.12326  Sterimol/B2: 3.44776  Sterimol/B3: 4.45776
  Sterimol/B4: 6.81553  Sterimol/L: 18.5558 
 
 Surface and Volume Properties
  Accessible surface: 632.998  Positive charged surface: 385.831  Negative charged surface: 247.168  Volume: 340.625
  Hydrophobic surface: 376.35  Hydrophilic surface: 256.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01782434
IBS-ZINC02091770