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NCID-ZINC01765708

 MMsINC code: MMs02369570
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CCCCC1NC
InChI:   InChI=1/C7H15NO/c1-8-6-4-2-3-5-7(6)9/h6-9H,2-5H2,1H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.11086  SlogP: 0.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211579  Sterimol/B1: 2.98329  Sterimol/B2: 3.35849  Sterimol/B3: 3.64976
  Sterimol/B4: 3.9179  Sterimol/L: 10.0738 
 
 Surface and Volume Properties
  Accessible surface: 320.647  Positive charged surface: 274.319  Negative charged surface: 46.3277  Volume: 143.75
  Hydrophobic surface: 262.624  Hydrophilic surface: 58.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02369571
NCID-ZINC01765708