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ACDBLOCKS-ZINC04235135

 MMsINC code: MMs00002405
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1N(CC(C1)C(O)=O)C(CC)C
InChI:   InChI=1/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=2.83847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.29639  SlogP: 0.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217836  Sterimol/B1: 2.32871  Sterimol/B2: 3.46157  Sterimol/B3: 3.65237
  Sterimol/B4: 6.14496  Sterimol/L: 10.7333 
 
 Surface and Volume Properties
  Accessible surface: 371.104  Positive charged surface: 260.805  Negative charged surface: 110.3  Volume: 183
  Hydrophobic surface: 225.278  Hydrophilic surface: 145.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00002406
ACDBLOCKS-ZINC04235135