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PUBCHEM-ZINC02922275

 MMsINC code: MMs02960090
Type: Neutral
Formula: C23H29NO4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)CCNC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C23H29NO4/c1-17(2)13-15-28-20-10-8-19(9-11-20)22(25)12-14-24-21(16-23(26)27)18-6-4-3-5-7-18/h3-11,17,21,24H,12-16H2,1-2H3,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.59411  SlogP: 4.5854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264315  Sterimol/B1: 2.83955  Sterimol/B2: 3.38147  Sterimol/B3: 4.47955
  Sterimol/B4: 7.47507  Sterimol/L: 21.3702 
 
 Surface and Volume Properties
  Accessible surface: 726.011  Positive charged surface: 470.231  Negative charged surface: 255.78  Volume: 393.125
  Hydrophobic surface: 551.663  Hydrophilic surface: 174.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.