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PUBCHEM-ZINC02243671

 MMsINC code: MMs02884558
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(=O)CCCNCCCC(O)=O
InChI:   InChI=1/C8H15NO4/c10-7(11)3-1-5-9-6-2-4-8(12)13/h9H,1-6H2,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.48346  SlogP: 0.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255567  Sterimol/B1: 2.41152  Sterimol/B2: 2.46497  Sterimol/B3: 2.96509
  Sterimol/B4: 3.06576  Sterimol/L: 16.4241 
 
 Surface and Volume Properties
  Accessible surface: 421.8  Positive charged surface: 301.079  Negative charged surface: 120.721  Volume: 179.125
  Hydrophobic surface: 207.364  Hydrophilic surface: 214.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02884559
PUBCHEM-ZINC02243671