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PUBCHEM-ZINC04764503

 MMsINC code: MMs03168166
Type: Neutral
Formula: C10H18N2O4
SMILES:   OC(=O)C(NC(=O)CNC(=O)C)CC(C)C
InChI:   InChI=1/C10H18N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.264 g/mol  logS: -1.4983  SlogP: -0.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919503  Sterimol/B1: 1.969  Sterimol/B2: 3.01237  Sterimol/B3: 4.71105
  Sterimol/B4: 6.77679  Sterimol/L: 14.3355 
 
 Surface and Volume Properties
  Accessible surface: 474.164  Positive charged surface: 308.669  Negative charged surface: 165.495  Volume: 221.875
  Hydrophobic surface: 249.029  Hydrophilic surface: 225.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03168167
PUBCHEM-ZINC04764503