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PUBCHEM-ZINC05907342

 MMsINC code: MMs03439199
Type: Ionized
Formula: C12H21N2O3-
SMILES:   O=C([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)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=6.96226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -1.75475  SlogP: 0.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124225  Sterimol/B1: 2.56764  Sterimol/B2: 2.97788  Sterimol/B3: 4.19401
  Sterimol/B4: 6.79261  Sterimol/L: 13.3476 
 
 Surface and Volume Properties
  Accessible surface: 471.767  Positive charged surface: 331.096  Negative charged surface: 140.671  Volume: 244.75
  Hydrophobic surface: 333.568  Hydrophilic surface: 138.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03439198
PUBCHEM-ZINC05907342