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IBS-ZINC02102948

 MMsINC code: MMs01785490
Type: Ionized
Formula: C21H22NO6-
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CC)C(=O)[O-])C1=O
InChI:   InChI=1/C21H23NO6/c1-5-16(20(24)25)22-17(23)7-6-13-11(3)15-8-14-10(2)9-27-18(14)12(4)19(15)28-21(13)26/h8-9,16H,5-7H2,1-4H3,(H,22,23)(H,24,25)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.408 g/mol  logS: -5.59894  SlogP: 2.16704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380839  Sterimol/B1: 2.69313  Sterimol/B2: 3.45936  Sterimol/B3: 4.19475
  Sterimol/B4: 7.17845  Sterimol/L: 19.0339 
 
 Surface and Volume Properties
  Accessible surface: 656.57  Positive charged surface: 384.86  Negative charged surface: 266.962  Volume: 359.125
  Hydrophobic surface: 465.605  Hydrophilic surface: 190.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01785489
IBS-ZINC02102948