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PUBCHEM-ZINC04680980

 MMsINC code: MMs03155058
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCCC(=O)NC(C)(C)C
InChI:   InChI=1/C9H17NO3/c1-9(2,3)10-7(11)5-4-6-8(12)13/h4-6H2,1-3H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=14.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.70619  SlogP: 1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774903  Sterimol/B1: 2.3748  Sterimol/B2: 2.44498  Sterimol/B3: 3.98415
  Sterimol/B4: 4.87443  Sterimol/L: 14.2413 
 
 Surface and Volume Properties
  Accessible surface: 414.865  Positive charged surface: 287.541  Negative charged surface: 127.324  Volume: 192.125
  Hydrophobic surface: 233.959  Hydrophilic surface: 180.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03155059
PUBCHEM-ZINC04680980