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IBS-ZINC02156907

 MMsINC code: MMs01796929
Type: Ionized
Formula: C22H28NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2)C(=CC1=O)CCCC
InChI:   InChI=1/C22H29NO6/c1-4-6-8-15-12-20(24)29-19-13-16(10-11-17(15)19)28-14(3)21(25)23-18(22(26)27)9-7-5-2/h10-14,18H,4-9H2,1-3H3,(H,23,25)(H,26,27)/p-1/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -7.01293  SlogP: 2.3714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622331  Sterimol/B1: 3.41953  Sterimol/B2: 3.8412  Sterimol/B3: 5.15746
  Sterimol/B4: 8.6251  Sterimol/L: 18.7809 
 
 Surface and Volume Properties
  Accessible surface: 731.975  Positive charged surface: 456.824  Negative charged surface: 275.151  Volume: 395.625
  Hydrophobic surface: 483.01  Hydrophilic surface: 248.965
 
 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:


MMs01796928
IBS-ZINC02156907