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BACHEM-ZINC04899453

 MMsINC code: MMs00484901
Type: Neutral
Formula: C10H16N2O4
SMILES:   O=C1NC(CC1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t6-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -0.8948  SlogP: -0.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593526  Sterimol/B1: 2.59471  Sterimol/B2: 3.25693  Sterimol/B3: 3.52957
  Sterimol/B4: 5.1788  Sterimol/L: 12.5717 
 
 Surface and Volume Properties
  Accessible surface: 430.964  Positive charged surface: 286.737  Negative charged surface: 144.227  Volume: 209.125
  Hydrophobic surface: 211.266  Hydrophilic surface: 219.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00484902
BACHEM-ZINC04899453