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ACROSORGANICS-ZINC00154441

 MMsINC code: MMs00004899
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CN1CCCCC1)C
InChI:   InChI=1/C8H17NO/c1-8(10)7-9-5-3-2-4-6-9/h8,10H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134257  Sterimol/B1: 2.6924  Sterimol/B2: 3.70383  Sterimol/B3: 3.74469
  Sterimol/B4: 3.87085  Sterimol/L: 11.2086 
 
 Surface and Volume Properties
  Accessible surface: 355.382  Positive charged surface: 289.246  Negative charged surface: 66.1364  Volume: 161
  Hydrophobic surface: 289.368  Hydrophilic surface: 66.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00004900
ACROSORGANICS-ZINC00154441