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PUBCHEM-ZINC06692982

 MMsINC code: MMs03840681
Type: Neutral
Formula: C22H34N2O4
SMILES:   OCC(NC(=O)CC(CC=C)C(=O)NC(C(C)(C)C)CO)Cc1ccccc1
InChI:   InChI=1/C22H34N2O4/c1-5-9-17(21(28)24-19(15-26)22(2,3)4)13-20(27)23-18(14-25)12-16-10-7-6-8-11-16/h5-8,10-11,17-19,25-26H,1,9,12-15H2,2-4H3,(H,23,27)(H,24,28)/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -2.93594  SlogP: 1.81177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084509  Sterimol/B1: 3.61475  Sterimol/B2: 3.90764  Sterimol/B3: 4.46137
  Sterimol/B4: 8.63165  Sterimol/L: 17.3033 
 
 Surface and Volume Properties
  Accessible surface: 706.225  Positive charged surface: 476.763  Negative charged surface: 229.462  Volume: 404.125
  Hydrophobic surface: 485.724  Hydrophilic surface: 220.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.