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NCID-ZINC01619143

 MMsINC code: MMs02267739
Type: Neutral
Formula: C7H13NO3
SMILES:   O1CCCNC1CCC(O)=O
InChI:   InChI=1/C7H13NO3/c9-7(10)3-2-6-8-4-1-5-11-6/h6,8H,1-5H2,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.18901  SlogP: 0.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783162  Sterimol/B1: 2.54272  Sterimol/B2: 3.37002  Sterimol/B3: 3.4366
  Sterimol/B4: 3.65304  Sterimol/L: 12.2064 
 
 Surface and Volume Properties
  Accessible surface: 353.329  Positive charged surface: 275.827  Negative charged surface: 77.5021  Volume: 152.25
  Hydrophobic surface: 224.935  Hydrophilic surface: 128.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02267740
NCID-ZINC01619143