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PUBCHEM-ZINC06261952

 MMsINC code: MMs03645164
Type: Neutral
Formula: C16H28N2O4
SMILES:   OC1CCCC1NC(=O)CCCCC(=O)NC1CCCC1O
InChI:   InChI=1/C16H28N2O4/c19-13-7-3-5-11(13)17-15(21)9-1-2-10-16(22)18-12-6-4-8-14(12)20/h11-14,19-20H,1-10H2,(H,17,21)(H,18,22)/t11-,12+,13+,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.20628  SlogP: 0.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255634  Sterimol/B1: 2.78925  Sterimol/B2: 3.06361  Sterimol/B3: 3.73958
  Sterimol/B4: 5.33854  Sterimol/L: 19.9609 
 
 Surface and Volume Properties
  Accessible surface: 626.654  Positive charged surface: 492.715  Negative charged surface: 133.94  Volume: 310
  Hydrophobic surface: 460.617  Hydrophilic surface: 166.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.