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PUBCHEM-ZINC06293198

 MMsINC code: MMs03660689
Type: Ionized
Formula: C4H10NO+
SMILES:   O1CC([NH3+])CC1
InChI:   InChI=1/C4H9NO/c5-4-1-2-6-3-4/h4H,1-3,5H2/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.13 g/mol  logS: 0.24924  SlogP: -0.9828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234201  Sterimol/B1: 2.40512  Sterimol/B2: 2.52839  Sterimol/B3: 3.09945
  Sterimol/B4: 4.60254  Sterimol/L: 7.91824 
 
 Surface and Volume Properties
  Accessible surface: 257.525  Positive charged surface: 233.882  Negative charged surface: 23.6425  Volume: 94.75
  Hydrophobic surface: 172.208  Hydrophilic surface: 85.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Parent related molecule:


MMs03660688
PUBCHEM-ZINC06293198