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PUBCHEM-ZINC05605321

 MMsINC code: MMs03322543
Type: Neutral
Formula: C9H19NO
SMILES:   OCC(NC)C1CCCCC1
InChI:   InChI=1/C9H19NO/c1-10-9(7-11)8-5-3-2-4-6-8/h8-11H,2-7H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.32931  SlogP: 1.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133416  Sterimol/B1: 2.58013  Sterimol/B2: 2.87917  Sterimol/B3: 3.22524
  Sterimol/B4: 5.43909  Sterimol/L: 10.9147 
 
 Surface and Volume Properties
  Accessible surface: 369.745  Positive charged surface: 317.463  Negative charged surface: 52.2822  Volume: 177.75
  Hydrophobic surface: 310.808  Hydrophilic surface: 58.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03322544
PUBCHEM-ZINC05605321