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MAYBRIDGE-ZINC00136544

 MMsINC code: MMs02138420
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N
InChI:   InChI=1/C8H13NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=13.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.96072  SlogP: 0.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296725  Sterimol/B1: 2.96566  Sterimol/B2: 3.0452  Sterimol/B3: 3.58399
  Sterimol/B4: 5.43535  Sterimol/L: 9.53427 
 
 Surface and Volume Properties
  Accessible surface: 336.385  Positive charged surface: 240.706  Negative charged surface: 95.6794  Volume: 158.25
  Hydrophobic surface: 176.243  Hydrophilic surface: 160.142
 
 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


MMs02138421
MAYBRIDGE-ZINC00136544