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PUBCHEM-ZINC04098781

 MMsINC code: MMs03091243
Type: Neutral
Formula: C12H21NO2
SMILES:   OC1CCN2C(CCC2)C1C(=O)CCC
InChI:   InChI=1/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/t9-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=19.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.00106  SlogP: 1.2008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0948751  Sterimol/B1: 2.85772  Sterimol/B2: 3.51988  Sterimol/B3: 4.26442
  Sterimol/B4: 5.10594  Sterimol/L: 12.8858 
 
 Surface and Volume Properties
  Accessible surface: 438.497  Positive charged surface: 355.193  Negative charged surface: 83.3036  Volume: 223
  Hydrophobic surface: 361.308  Hydrophilic surface: 77.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091244
PUBCHEM-ZINC04098781