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PUBCHEM-ZINC06016198

 MMsINC code: MMs03491972
Type: Tautomer
Formula: C22H29NO4
SMILES:   O=C1CC(C\C(=N/CCCCCC(O)=O)\C1C(=O)Cc1ccccc1)(C)C
InChI:   InChI=1/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,21H,4,7-8,11-15H2,1-2H3,(H,26,27)/b23-17+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -3.89317  SlogP: 3.88947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958594  Sterimol/B1: 2.18858  Sterimol/B2: 2.91937  Sterimol/B3: 6.03401
  Sterimol/B4: 10.2206  Sterimol/L: 18.0256 
 
 Surface and Volume Properties
  Accessible surface: 681.111  Positive charged surface: 439.648  Negative charged surface: 241.463  Volume: 377.125
  Hydrophobic surface: 494.878  Hydrophilic surface: 186.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03491971
PUBCHEM-ZINC06016198