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PUBCHEM-ZINC06416750

 MMsINC code: MMs03717811
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)N1CCCC1CO)C
InChI:   InChI=1/C20H32N2O5/c1-15-14-27-19(25)10-6-4-2-3-5-8-16(20(26)21-15)12-18(24)22-11-7-9-17(22)13-23/h3,5,15-17,23H,2,4,6-14H2,1H3,(H,21,26)/b5-3+/t15-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -1.88417  SlogP: 1.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510407  Sterimol/B1: 2.39688  Sterimol/B2: 3.079  Sterimol/B3: 3.70285
  Sterimol/B4: 8.33693  Sterimol/L: 16.2851 
 
 Surface and Volume Properties
  Accessible surface: 615.186  Positive charged surface: 468.563  Negative charged surface: 146.623  Volume: 380
  Hydrophobic surface: 473.047  Hydrophilic surface: 142.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.