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PUBCHEM-ZINC05819593

 MMsINC code: MMs03398695
Type: Neutral
Formula: C9H15NO3
SMILES:   OC(=O)C1N(CCC1)C(=O)CCC
InChI:   InChI=1/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.92969  SlogP: 0.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750357  Sterimol/B1: 2.8675  Sterimol/B2: 3.20498  Sterimol/B3: 4.03222
  Sterimol/B4: 4.63686  Sterimol/L: 11.9554 
 
 Surface and Volume Properties
  Accessible surface: 393.713  Positive charged surface: 287.278  Negative charged surface: 106.435  Volume: 183.625
  Hydrophobic surface: 263.082  Hydrophilic surface: 130.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03398696
PUBCHEM-ZINC05819593