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NCID-ZINC01729913

 MMsINC code: MMs02353010
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N)C12C(CCC1)CCCC2
InChI:   InChI=1/C10H17NO/c11-9(12)10-6-2-1-4-8(10)5-3-7-10/h8H,1-7H2,(H2,11,12)/t8-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -2.85379  SlogP: 1.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399178  Sterimol/B1: 2.81426  Sterimol/B2: 3.52396  Sterimol/B3: 3.90271
  Sterimol/B4: 5.57005  Sterimol/L: 9.35979 
 
 Surface and Volume Properties
  Accessible surface: 344.663  Positive charged surface: 268.74  Negative charged surface: 75.9227  Volume: 174
  Hydrophobic surface: 274.587  Hydrophilic surface: 70.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.