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AURORAFEINCHEMIE-ZINC05354262

 MMsINC code: MMs00474915
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C(NC(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C12H22N2O3/c1-9(11(15)16)13-12(17)14-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -2.42896  SlogP: 1.8716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0915202  Sterimol/B1: 2.36754  Sterimol/B2: 3.42075  Sterimol/B3: 3.85036
  Sterimol/B4: 5.76383  Sterimol/L: 14.3354 
 
 Surface and Volume Properties
  Accessible surface: 476.788  Positive charged surface: 338.525  Negative charged surface: 138.263  Volume: 240.5
  Hydrophobic surface: 309.594  Hydrophilic surface: 167.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00474916
AURORAFEINCHEMIE-ZINC05354262