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PUBCHEM-ZINC03870103

 MMsINC code: MMs03079241
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O=C(NC(CCC[NH3+])C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -0.11004  SlogP: -4.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848297  Sterimol/B1: 3.11365  Sterimol/B2: 3.26027  Sterimol/B3: 4.11174
  Sterimol/B4: 6.11873  Sterimol/L: 12.9082 
 
 Surface and Volume Properties
  Accessible surface: 450.863  Positive charged surface: 285.22  Negative charged surface: 165.644  Volume: 209.125
  Hydrophobic surface: 157.572  Hydrophilic surface: 293.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs03079240
PUBCHEM-ZINC03870103