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NCID-ZINC01702631

 MMsINC code: MMs02331905
Type: Neutral
Formula: C9H17NO4
SMILES:   O(CC)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C9H17NO4/c1-3-5-6-7(8(11)12)10-9(13)14-4-2/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.905094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.7224  SlogP: 1.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610063  Sterimol/B1: 2.16938  Sterimol/B2: 2.86146  Sterimol/B3: 3.06111
  Sterimol/B4: 8.31058  Sterimol/L: 13.6036 
 
 Surface and Volume Properties
  Accessible surface: 450.568  Positive charged surface: 321.692  Negative charged surface: 128.877  Volume: 201.5
  Hydrophobic surface: 266.307  Hydrophilic surface: 184.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02331906
NCID-ZINC01702631