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IBS-ZINC02153271

 MMsINC code: MMs01796313
Type: Ionized
Formula: C21H26NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C21H27NO6/c1-4-6-8-17(21(25)26)22-20(24)13(3)27-15-9-10-16-14(7-5-2)11-19(23)28-18(16)12-15/h9-13,17H,4-8H2,1-3H3,(H,22,24)(H,25,26)/p-1/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.44 g/mol  logS: -6.49771  SlogP: 1.9813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125235  Sterimol/B1: 2.3027  Sterimol/B2: 4.94076  Sterimol/B3: 6.61723
  Sterimol/B4: 7.23582  Sterimol/L: 16.6603 
 
 Surface and Volume Properties
  Accessible surface: 682.564  Positive charged surface: 425.859  Negative charged surface: 256.706  Volume: 375.125
  Hydrophobic surface: 446.247  Hydrophilic surface: 236.317
 
 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:


MMs01796312
IBS-ZINC02153271