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PUBCHEM-ZINC02042473

 MMsINC code: MMs02863566
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(CC(OC)=O)CN(C)C)C
InChI:   InChI=1/C8H17NO3/c1-9(2)6-7(11-3)5-8(10)12-4/h7H,5-6H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: 0.07884  SlogP: 0.1261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138831  Sterimol/B1: 2.08844  Sterimol/B2: 2.69516  Sterimol/B3: 4.25266
  Sterimol/B4: 6.69781  Sterimol/L: 12.1707 
 
 Surface and Volume Properties
  Accessible surface: 402.859  Positive charged surface: 364.169  Negative charged surface: 38.6904  Volume: 185
  Hydrophobic surface: 365.663  Hydrophilic surface: 37.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02863567
PUBCHEM-ZINC02042473