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IBS-ZINC02436521

 MMsINC code: MMs01863706
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)NCCC(C)C)CC(C)C
InChI:   InChI=1/C12H24N2O3/c1-8(2)5-6-13-12(17)14-10(11(15)16)7-9(3)4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.88993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.71901  SlogP: 1.831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0602808  Sterimol/B1: 3.08419  Sterimol/B2: 3.61701  Sterimol/B3: 4.45477
  Sterimol/B4: 5.45594  Sterimol/L: 15.5044 
 
 Surface and Volume Properties
  Accessible surface: 522.627  Positive charged surface: 369.319  Negative charged surface: 153.308  Volume: 256.625
  Hydrophobic surface: 299.98  Hydrophilic surface: 222.647
 
 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


MMs01863707
IBS-ZINC02436521