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NCID-ZINC04897365

 MMsINC code: MMs02414385
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C1NC(C(=O)[O-])C(C1)CCC
InChI:   InChI=1/C8H13NO3/c1-2-3-5-4-6(10)9-7(5)8(11)12/h5,7H,2-4H2,1H3,(H,9,10)(H,11,12)/p-1/t5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.48414  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135519  Sterimol/B1: 3.09268  Sterimol/B2: 3.50715  Sterimol/B3: 4.21693
  Sterimol/B4: 4.70967  Sterimol/L: 10.726 
 
 Surface and Volume Properties
  Accessible surface: 358.504  Positive charged surface: 222.717  Negative charged surface: 135.787  Volume: 161.375
  Hydrophobic surface: 178.052  Hydrophilic surface: 180.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02414384
NCID-ZINC04897365