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NCID-ZINC01702536

 MMsINC code: MMs02331844
Type: Ionized
Formula: C7H14NO4+
SMILES:   O(C(=O)CC([NH3+])CC(OC)=O)C
InChI:   InChI=1/C7H13NO4/c1-11-6(9)3-5(8)4-7(10)12-2/h5H,3-4,8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.192 g/mol  logS: 0.16231  SlogP: -1.2769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599474  Sterimol/B1: 2.50077  Sterimol/B2: 3.01734  Sterimol/B3: 3.57154
  Sterimol/B4: 3.64388  Sterimol/L: 14.0489 
 
 Surface and Volume Properties
  Accessible surface: 390.029  Positive charged surface: 328.543  Negative charged surface: 61.4861  Volume: 170.875
  Hydrophobic surface: 272.328  Hydrophilic surface: 117.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs02331843
NCID-ZINC01702536