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PEAKDALE-ZINC01498883

 MMsINC code: MMs02611097
Type: Ionized
Formula: C13H20NO5-
SMILES:   O(C(=O)C(NC(=O)CC1(CCCC1)CC(=O)[O-])C)C
InChI:   InChI=1/C13H21NO5/c1-9(12(18)19-2)14-10(15)7-13(8-11(16)17)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.305 g/mol  logS: -2.67923  SlogP: -0.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118923  Sterimol/B1: 2.31797  Sterimol/B2: 2.94977  Sterimol/B3: 4.01896
  Sterimol/B4: 7.28524  Sterimol/L: 14.0941 
 
 Surface and Volume Properties
  Accessible surface: 485.868  Positive charged surface: 336.972  Negative charged surface: 148.896  Volume: 257
  Hydrophobic surface: 350.192  Hydrophilic surface: 135.676
 
 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:


MMs02611096
PEAKDALE-ZINC01498883