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PUBCHEM-ZINC04598973

 MMsINC code: MMs03139711
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCC(=O)NCCC(C)C
InChI:   InChI=1/C9H17NO3/c1-7(2)5-6-10-8(11)3-4-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=-2.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.08221  SlogP: 1.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361327  Sterimol/B1: 2.35514  Sterimol/B2: 2.74203  Sterimol/B3: 3.2184
  Sterimol/B4: 4.365  Sterimol/L: 15.5531 
 
 Surface and Volume Properties
  Accessible surface: 427.012  Positive charged surface: 303.576  Negative charged surface: 123.436  Volume: 192
  Hydrophobic surface: 239.77  Hydrophilic surface: 187.242
 
 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


MMs03139712
PUBCHEM-ZINC04598973