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PUBCHEM-ZINC03581276

 MMsINC code: MMs03017011
Type: Neutral
Formula: C16H26N2O4
SMILES:   OC(C(N)Cc1ccccc1)C(O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H26N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-15,18-20H,8-9,17H2,1-2H3,(H,21,22)/t12-,13+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -1.90912  SlogP: 0.32457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610598  Sterimol/B1: 2.55905  Sterimol/B2: 3.06299  Sterimol/B3: 4.07322
  Sterimol/B4: 6.7116  Sterimol/L: 17.3422 
 
 Surface and Volume Properties
  Accessible surface: 572.138  Positive charged surface: 376.205  Negative charged surface: 195.933  Volume: 308.375
  Hydrophobic surface: 363.075  Hydrophilic surface: 209.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.