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PUBCHEM-ZINC05848955

 MMsINC code: MMs03415572
Type: Ionized
Formula: C5H9NO2
SMILES:   O=C([O-])C1[NH2+]CCC1
InChI:   InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.14176  SlogP: -2.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371901  Sterimol/B1: 2.51703  Sterimol/B2: 2.79326  Sterimol/B3: 3.64524
  Sterimol/B4: 3.93954  Sterimol/L: 8.26609 
 
 Surface and Volume Properties
  Accessible surface: 276.973  Positive charged surface: 195.727  Negative charged surface: 81.2465  Volume: 109.375
  Hydrophobic surface: 149.969  Hydrophilic surface: 127.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03415571
PUBCHEM-ZINC05848955