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NCID-ZINC01671841

 MMsINC code: MMs02307938
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9302 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: 0.137674  Sterimol/B1: 2.34505  Sterimol/B2: 2.65705  Sterimol/B3: 4.06055
  Sterimol/B4: 6.666  Sterimol/L: 12.1506 
 
 Surface and Volume Properties
  Accessible surface: 402.962  Positive charged surface: 367.193  Negative charged surface: 35.7689  Volume: 185.625
  Hydrophobic surface: 360.609  Hydrophilic surface: 42.353
 
 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


MMs02307939
NCID-ZINC01671841