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AURORAFEINCHEMIE-ZINC04062895

 MMsINC code: MMs00465064
Type: Ionized
Formula: C18H20NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(=CC1=O)CCCC
InChI:   InChI=1/C18H21NO6/c1-3-4-5-12-8-17(21)25-15-9-13(6-7-14(12)15)24-10-16(20)19-11(2)18(22)23/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)(H,22,23)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.359 g/mol  logS: -5.45351  SlogP: 0.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247583  Sterimol/B1: 2.28442  Sterimol/B2: 2.31959  Sterimol/B3: 3.97951
  Sterimol/B4: 9.51541  Sterimol/L: 18.0292 
 
 Surface and Volume Properties
  Accessible surface: 625.876  Positive charged surface: 373.835  Negative charged surface: 252.041  Volume: 324.125
  Hydrophobic surface: 382.637  Hydrophilic surface: 243.239
 
 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:


MMs00465063
AURORAFEINCHEMIE-ZINC04062895