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VITASM-ZINC04775483

 MMsINC code: MMs03964892
Type: Ionized
Formula: C7H12NO5-
SMILES:   O(CC(=O)NCCOC)CC(=O)[O-]
InChI:   InChI=1/C7H13NO5/c1-12-3-2-8-6(9)4-13-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.175 g/mol  logS: -0.30468  SlogP: -2.4845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585655  Sterimol/B1: 2.14459  Sterimol/B2: 2.80298  Sterimol/B3: 3.25692
  Sterimol/B4: 5.04609  Sterimol/L: 14.2876 
 
 Surface and Volume Properties
  Accessible surface: 419.06  Positive charged surface: 298.014  Negative charged surface: 121.047  Volume: 173
  Hydrophobic surface: 248.998  Hydrophilic surface: 170.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03964891
VITASM-ZINC04775483