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PUBCHEM-ZINC05650655

 MMsINC code: MMs03336967
Type: Ionized
Formula: C18H22NO5-
SMILES:   O(C(=O)C(CC(C(=O)N1c2c(CC1C(=O)[O-])cccc2)C)C)CC
InChI:   InChI=1/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)/p-1/t11-,12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.376 g/mol  logS: -3.02567  SlogP: 0.91957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797302  Sterimol/B1: 2.62368  Sterimol/B2: 4.66267  Sterimol/B3: 5.28727
  Sterimol/B4: 6.0917  Sterimol/L: 16.8744 
 
 Surface and Volume Properties
  Accessible surface: 595.78  Positive charged surface: 357.826  Negative charged surface: 237.954  Volume: 322.125
  Hydrophobic surface: 408.93  Hydrophilic surface: 186.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03336966
PUBCHEM-ZINC05650655