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PUBCHEM-ZINC06761012

 MMsINC code: MMs03854290
Type: Neutral
Formula: C6H14N2O2
SMILES:   O1C(O)C(N)CCC1CN
InChI:   InChI=1/C6H14N2O2/c7-3-4-1-2-5(8)6(9)10-4/h4-6,9H,1-3,7-8H2/t4-,5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.65353  SlogP: -1.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224341  Sterimol/B1: 2.35168  Sterimol/B2: 3.23888  Sterimol/B3: 3.28035
  Sterimol/B4: 5.8743  Sterimol/L: 9.68781 
 
 Surface and Volume Properties
  Accessible surface: 333.985  Positive charged surface: 270.555  Negative charged surface: 63.4303  Volume: 144.5
  Hydrophobic surface: 162.987  Hydrophilic surface: 170.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03854291
PUBCHEM-ZINC06761012