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ACROSORGANICS-ZINC01867125

 MMsINC code: MMs00012179
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)CNCC(OCC)=O)CC
InChI:   InChI=1/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.82824  SlogP: -0.2978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195611  Sterimol/B1: 2.42777  Sterimol/B2: 2.44428  Sterimol/B3: 2.61375
  Sterimol/B4: 3.37565  Sterimol/L: 16.8411 
 
 Surface and Volume Properties
  Accessible surface: 446.385  Positive charged surface: 334.592  Negative charged surface: 111.793  Volume: 184.875
  Hydrophobic surface: 296.191  Hydrophilic surface: 150.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.