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BACHEM-ZINC02560774

 MMsINC code: MMs00483890
Type: Neutral
Formula: C9H19NO3
SMILES:   O(C(C)(C)C)C(C(N)C(OC)=O)C
InChI:   InChI=1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=60.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -1.14155  SlogP: 0.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258514  Sterimol/B1: 2.11829  Sterimol/B2: 2.49838  Sterimol/B3: 4.22701
  Sterimol/B4: 6.46116  Sterimol/L: 10.4692 
 
 Surface and Volume Properties
  Accessible surface: 396.308  Positive charged surface: 297.628  Negative charged surface: 98.6795  Volume: 198.5
  Hydrophobic surface: 250.647  Hydrophilic surface: 145.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00483891
BACHEM-ZINC02560774