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PUBCHEM-ZINC06200977

 MMsINC code: MMs03608477
Type: Neutral
Formula: C21H28N2O5
SMILES:   O1C(CNC(=O)C(C\C=C/CCC1=O)CC(=O)NC(CO)C)c1ccccc1
InChI:   InChI=1/C21H28N2O5/c1-15(14-24)23-19(25)12-17-10-6-3-7-11-20(26)28-18(13-22-21(17)27)16-8-4-2-5-9-16/h2-6,8-9,15,17-18,24H,7,10-14H2,1H3,(H,22,27)(H,23,25)/b6-3-/t15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -2.17524  SlogP: 1.726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139076  Sterimol/B1: 2.74527  Sterimol/B2: 5.08338  Sterimol/B3: 5.75698
  Sterimol/B4: 6.86239  Sterimol/L: 16.2419 
 
 Surface and Volume Properties
  Accessible surface: 649.699  Positive charged surface: 448.655  Negative charged surface: 201.043  Volume: 378.25
  Hydrophobic surface: 480.005  Hydrophilic surface: 169.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.