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PUBCHEM-ZINC05907342

 MMsINC code: MMs03439198
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCC1)C(CC)C
InChI:   InChI=1/C12H22N2O3/c1-3-9(2)10(11(15)16)13-12(17)14-7-5-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=12.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.4943  SlogP: 1.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142989  Sterimol/B1: 2.37821  Sterimol/B2: 2.96445  Sterimol/B3: 4.14082
  Sterimol/B4: 7.22671  Sterimol/L: 13.15 
 
 Surface and Volume Properties
  Accessible surface: 470.383  Positive charged surface: 340.529  Negative charged surface: 129.854  Volume: 244.125
  Hydrophobic surface: 328.005  Hydrophilic surface: 142.378
 
 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


MMs03439199
PUBCHEM-ZINC05907342