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PUBCHEM-ZINC05188208

 MMsINC code: MMs03221759
Type: Neutral
Formula: C6H9NO3
SMILES:   O=C1NC(CC1)CC(O)=O
InChI:   InChI=1/C6H9NO3/c8-5-2-1-4(7-5)3-6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.648954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.1266  SlogP: -0.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107629  Sterimol/B1: 2.25831  Sterimol/B2: 2.92482  Sterimol/B3: 2.93486
  Sterimol/B4: 5.10259  Sterimol/L: 10.2563 
 
 Surface and Volume Properties
  Accessible surface: 312.26  Positive charged surface: 204.111  Negative charged surface: 108.149  Volume: 128.5
  Hydrophobic surface: 147.835  Hydrophilic surface: 164.425
 
 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


MMs03221760
PUBCHEM-ZINC05188208