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PUBCHEM-ZINC02015817

 MMsINC code: MMs02852099
Type: Neutral
Formula: C8H19NO2
SMILES:   OC(CC)CNCC(O)CC
InChI:   InChI=1/C8H19NO2/c1-3-7(10)5-9-6-8(11)4-2/h7-11H,3-6H2,1-2H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -0.01036  SlogP: 0.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628604  Sterimol/B1: 2.93024  Sterimol/B2: 3.00568  Sterimol/B3: 3.37352
  Sterimol/B4: 3.4507  Sterimol/L: 14.6312 
 
 Surface and Volume Properties
  Accessible surface: 408.545  Positive charged surface: 317.88  Negative charged surface: 90.6647  Volume: 180.25
  Hydrophobic surface: 270.556  Hydrophilic surface: 137.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02852100
PUBCHEM-ZINC02015817