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ACROSORGANICS-ZINC02521573

 MMsINC code: MMs00013909
Type: Ionized
Formula: C6H10NO5-
SMILES:   OCC[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.148 g/mol  logS: 0.22592  SlogP: -5.6366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294956  Sterimol/B1: 2.28689  Sterimol/B2: 3.2048  Sterimol/B3: 4.53456
  Sterimol/B4: 5.95911  Sterimol/L: 9.57053 
 
 Surface and Volume Properties
  Accessible surface: 339.887  Positive charged surface: 197.79  Negative charged surface: 142.097  Volume: 148.625
  Hydrophobic surface: 135.063  Hydrophilic surface: 204.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00013908
ACROSORGANICS-ZINC02521573