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PUBCHEM-ZINC05190784

 MMsINC code: MMs03222208
Type: Neutral
Formula: C8H15NO3
SMILES:   O1CCN(CC1)CCCC(O)=O
InChI:   InChI=1/C8H15NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-7H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.14056  SlogP: 0.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704967  Sterimol/B1: 2.40128  Sterimol/B2: 3.05293  Sterimol/B3: 3.05919
  Sterimol/B4: 5.206  Sterimol/L: 12.8838 
 
 Surface and Volume Properties
  Accessible surface: 379.041  Positive charged surface: 306.735  Negative charged surface: 72.3063  Volume: 170.25
  Hydrophobic surface: 263.231  Hydrophilic surface: 115.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.