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NCID-ZINC01562537

 MMsINC code: MMs02224466
Type: Neutral
Formula: C7H15NO2
SMILES:   OC1CC(CC(O)C1N)C
InChI:   InChI=1/C7H15NO2/c1-4-2-5(9)7(8)6(10)3-4/h4-7,9-10H,2-3,8H2,1H3/t4-,5+,6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.14619  SlogP: -0.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283209  Sterimol/B1: 2.98573  Sterimol/B2: 3.48344  Sterimol/B3: 4.54849
  Sterimol/B4: 4.55956  Sterimol/L: 8.80281 
 
 Surface and Volume Properties
  Accessible surface: 328.661  Positive charged surface: 263.209  Negative charged surface: 65.4526  Volume: 148
  Hydrophobic surface: 170.477  Hydrophilic surface: 158.184
 
 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


MMs02224467
NCID-ZINC01562537