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IBS-ZINC02222639

 MMsINC code: MMs01807524
Type: Neutral
Formula: C11H22N2O3
SMILES:   OC(=O)C(NC(=O)NCCCC)C(CC)C
InChI:   InChI=1/C11H22N2O3/c1-4-6-7-12-11(16)13-9(10(14)15)8(3)5-2/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.07679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.89034  SlogP: 1.585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645856  Sterimol/B1: 3.00326  Sterimol/B2: 3.65617  Sterimol/B3: 3.98681
  Sterimol/B4: 6.0629  Sterimol/L: 15.4542 
 
 Surface and Volume Properties
  Accessible surface: 501.673  Positive charged surface: 355.031  Negative charged surface: 146.643  Volume: 238.625
  Hydrophobic surface: 304.304  Hydrophilic surface: 197.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01807525
IBS-ZINC02222639