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PUBCHEM-ZINC02048393

 MMsINC code: MMs02865772
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NC(CCC)(C(=O)[O-])C)C
InChI:   InChI=1/C8H15NO3/c1-4-5-8(3,7(11)12)9-6(2)10/h4-5H2,1-3H3,(H,9,10)(H,11,12)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.39817  SlogP: -0.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14998  Sterimol/B1: 2.34239  Sterimol/B2: 3.35147  Sterimol/B3: 4.42599
  Sterimol/B4: 5.01646  Sterimol/L: 12.1963 
 
 Surface and Volume Properties
  Accessible surface: 377.073  Positive charged surface: 230.42  Negative charged surface: 146.654  Volume: 172.625
  Hydrophobic surface: 232.817  Hydrophilic surface: 144.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02865771
PUBCHEM-ZINC02048393