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NCID-ZINC05124755

 MMsINC code: MMs02443899
Type: Neutral
Formula: C10H21NO
SMILES:   OC1CCCCC(N)CCCC1
InChI:   InChI=1/C10H21NO/c11-9-5-1-3-7-10(12)8-4-2-6-9/h9-10,12H,1-8,11H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -0.84236  SlogP: 1.809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29243  Sterimol/B1: 2.73136  Sterimol/B2: 3.19203  Sterimol/B3: 3.31114
  Sterimol/B4: 6.55494  Sterimol/L: 10.0741 
 
 Surface and Volume Properties
  Accessible surface: 361.839  Positive charged surface: 280.682  Negative charged surface: 81.1564  Volume: 190.625
  Hydrophobic surface: 277.891  Hydrophilic surface: 83.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02443900
NCID-ZINC05124755