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PUBCHEM-ZINC03646535

 MMsINC code: MMs03033025
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1NCC(CC)C(C1)CC(O)=O
InChI:   InChI=1/C9H15NO3/c1-2-6-5-10-8(11)3-7(6)4-9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.66672  SlogP: 0.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219618  Sterimol/B1: 2.82004  Sterimol/B2: 3.25771  Sterimol/B3: 3.47764
  Sterimol/B4: 5.68508  Sterimol/L: 10.805 
 
 Surface and Volume Properties
  Accessible surface: 370.655  Positive charged surface: 250.558  Negative charged surface: 120.097  Volume: 177.875
  Hydrophobic surface: 184.915  Hydrophilic surface: 185.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03033026
PUBCHEM-ZINC03646535