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PUBCHEM-ZINC05553982

 MMsINC code: MMs03305415
Type: Neutral
Formula: C10H17NO2
SMILES:   OC(=O)C1=NCC(CC1)CCCC
InChI:   InChI=1/C10H17NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h8H,2-7H2,1H3,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=32.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -2.19423  SlogP: 2.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561349  Sterimol/B1: 2.5862  Sterimol/B2: 3.00032  Sterimol/B3: 3.38524
  Sterimol/B4: 4.78031  Sterimol/L: 14.0114 
 
 Surface and Volume Properties
  Accessible surface: 410.547  Positive charged surface: 305.514  Negative charged surface: 105.033  Volume: 191.875
  Hydrophobic surface: 270.496  Hydrophilic surface: 140.051
 
 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


MMs03305416
PUBCHEM-ZINC05553982