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NCID-ZINC01700272

 MMsINC code: MMs02330027
Type: Neutral
Formula: C5H11NO3
SMILES:   OC(=O)CCNCCO
InChI:   InChI=1/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.9673  SlogP: -0.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602685  Sterimol/B1: 2.25693  Sterimol/B2: 2.53121  Sterimol/B3: 2.74965
  Sterimol/B4: 3.6141  Sterimol/L: 11.7838 
 
 Surface and Volume Properties
  Accessible surface: 331.83  Positive charged surface: 253.518  Negative charged surface: 78.3121  Volume: 128.625
  Hydrophobic surface: 165.077  Hydrophilic surface: 166.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.