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NCID-ZINC01577255

 MMsINC code: MMs02235538
Type: Ionized
Formula: C8H16NO4+
SMILES:   O(C(=O)CC[NH2+]CCC(OC)=O)C
InChI:   InChI=1/C8H15NO4/c1-12-7(10)3-5-9-6-4-8(11)13-2/h9H,3-6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.71231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.219 g/mol  logS: 0.08673  SlogP: -1.324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023477  Sterimol/B1: 2.3855  Sterimol/B2: 2.38735  Sterimol/B3: 2.7491
  Sterimol/B4: 3.14532  Sterimol/L: 16.6768 
 
 Surface and Volume Properties
  Accessible surface: 440.439  Positive charged surface: 363.815  Negative charged surface: 76.6242  Volume: 187.875
  Hydrophobic surface: 318.726  Hydrophilic surface: 121.713
 
 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:


MMs02235537
NCID-ZINC01577255