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PUBCHEM-ZINC06613556

 MMsINC code: MMs03818617
Type: Neutral
Formula: C5H11NO2
SMILES:   OC1CCNCC1O
InChI:   InChI=1/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.69699  SlogP: -1.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21998  Sterimol/B1: 2.57948  Sterimol/B2: 3.11644  Sterimol/B3: 3.73746
  Sterimol/B4: 4.5865  Sterimol/L: 8.45363 
 
 Surface and Volume Properties
  Accessible surface: 288.12  Positive charged surface: 236.447  Negative charged surface: 51.6724  Volume: 115
  Hydrophobic surface: 160.393  Hydrophilic surface: 127.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03818618
PUBCHEM-ZINC06613556