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PUBCHEM-ZINC06591639

 MMsINC code: MMs03810618
Type: Neutral
Formula: C21H32N2O5
SMILES:   O(C(=O)C(NC(=O)C(NCCC(CC)(C)C)CC(O)=O)Cc1ccccc1)C
InChI:   InChI=1/C21H32N2O5/c1-5-21(2,3)11-12-22-16(14-18(24)25)19(26)23-17(20(27)28-4)13-15-9-7-6-8-10-15/h6-10,16-17,22H,5,11-14H2,1-4H3,(H,23,26)(H,24,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.496 g/mol  logS: -4.23521  SlogP: 2.14607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556811  Sterimol/B1: 3.08731  Sterimol/B2: 3.87774  Sterimol/B3: 6.27207
  Sterimol/B4: 6.70578  Sterimol/L: 17.2755 
 
 Surface and Volume Properties
  Accessible surface: 677.772  Positive charged surface: 467.641  Negative charged surface: 210.132  Volume: 396.375
  Hydrophobic surface: 498.286  Hydrophilic surface: 179.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.