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ACROSORGANICS-ZINC02390893

 MMsINC code: MMs00013616
Type: Neutral
Formula: C10H18N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.263 g/mol  logS: -1.17965  SlogP: 0.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079048  Sterimol/B1: 2.14355  Sterimol/B2: 3.25773  Sterimol/B3: 4.71755
  Sterimol/B4: 6.96807  Sterimol/L: 13.4079 
 
 Surface and Volume Properties
  Accessible surface: 483.173  Positive charged surface: 323.923  Negative charged surface: 159.249  Volume: 226.875
  Hydrophobic surface: 198.57  Hydrophilic surface: 284.603
 
 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


MMs00013617
ACROSORGANICS-ZINC02390893