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PUBCHEM-ZINC00545241

 MMsINC code: MMs02701477
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCC1C)C(C)C
InChI:   InChI=1/C12H22N2O3/c1-8(2)10(11(15)16)13-12(17)14-7-5-4-6-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.30629  SlogP: 1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124124  Sterimol/B1: 2.05798  Sterimol/B2: 2.483  Sterimol/B3: 4.8062
  Sterimol/B4: 6.23667  Sterimol/L: 13.0815 
 
 Surface and Volume Properties
  Accessible surface: 466.16  Positive charged surface: 344.336  Negative charged surface: 121.824  Volume: 242.125
  Hydrophobic surface: 316.177  Hydrophilic surface: 149.983
 
 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


MMs02701478
PUBCHEM-ZINC00545241