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PUBCHEM-ZINC02048707

 MMsINC code: MMs02865891
Type: Neutral
Formula: C8H19NO
SMILES:   OC(CCN(CC)CC)C
InChI:   InChI=1/C8H19NO/c1-4-9(5-2)7-6-8(3)10/h8,10H,4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.46929  SlogP: 1.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991463  Sterimol/B1: 2.19398  Sterimol/B2: 2.54942  Sterimol/B3: 3.53619
  Sterimol/B4: 6.5952  Sterimol/L: 11.2321 
 
 Surface and Volume Properties
  Accessible surface: 386.045  Positive charged surface: 302.679  Negative charged surface: 83.366  Volume: 173.5
  Hydrophobic surface: 275.876  Hydrophilic surface: 110.169
 
 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


MMs02865892
PUBCHEM-ZINC02048707