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IBS-ZINC04046519

 MMsINC code: MMs01877690
Type: Ionized
Formula: C24H32NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(CCCC)C(=O)[O-])c2)C(C)=C(CCCCCC)C1=O
InChI:   InChI=1/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.521 g/mol  logS: -7.73311  SlogP: 3.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026076  Sterimol/B1: 2.50981  Sterimol/B2: 4.97244  Sterimol/B3: 5.65215
  Sterimol/B4: 5.8451  Sterimol/L: 24.7029 
 
 Surface and Volume Properties
  Accessible surface: 794.596  Positive charged surface: 528.16  Negative charged surface: 266.436  Volume: 428.125
  Hydrophobic surface: 570.588  Hydrophilic surface: 224.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01877689
IBS-ZINC04046519