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NCID-ZINC01580306

 MMsINC code: MMs02237930
Type: Neutral
Formula: C10H21NO
SMILES:   OCCCC1NCC(CC1)CC
InChI:   InChI=1/C10H21NO/c1-2-9-5-6-10(11-8-9)4-3-7-12/h9-12H,2-8H2,1H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.02962  SlogP: 1.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126352  Sterimol/B1: 2.13851  Sterimol/B2: 2.44334  Sterimol/B3: 4.31697
  Sterimol/B4: 5.71684  Sterimol/L: 13.0158 
 
 Surface and Volume Properties
  Accessible surface: 404.325  Positive charged surface: 333.593  Negative charged surface: 70.7319  Volume: 196.25
  Hydrophobic surface: 315.66  Hydrophilic surface: 88.665
 
 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


MMs02237931
NCID-ZINC01580306