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AURORAFEINCHEMIE-ZINC01750403

 MMsINC code: MMs00448931
Type: Ionized
Formula: C18H20NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(CCCC)C(=O)[O-])c2)C(=CC1=O)C
InChI:   InChI=1/C18H21NO6/c1-3-4-5-14(18(22)23)19-16(20)10-24-12-6-7-13-11(2)8-17(21)25-15(13)9-12/h6-9,14H,3-5,10H2,1-2H3,(H,19,20)(H,22,23)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.359 g/mol  logS: -5.14006  SlogP: 0.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453834  Sterimol/B1: 2.03835  Sterimol/B2: 2.92587  Sterimol/B3: 4.30954
  Sterimol/B4: 8.67282  Sterimol/L: 17.4732 
 
 Surface and Volume Properties
  Accessible surface: 627.026  Positive charged surface: 369.238  Negative charged surface: 257.787  Volume: 323.25
  Hydrophobic surface: 410.029  Hydrophilic surface: 216.997
 
 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:


MMs00448930
AURORAFEINCHEMIE-ZINC01750403