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PEPTECH-ZINC04208803

 MMsINC code: MMs02616931
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C25H23NO4/c1-16-7-6-8-17(13-16)14-23(24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.39177  SlogP: 4.52939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982033  Sterimol/B1: 3.34062  Sterimol/B2: 4.41817  Sterimol/B3: 4.95506
  Sterimol/B4: 7.97075  Sterimol/L: 17.5003 
 
 Surface and Volume Properties
  Accessible surface: 705.996  Positive charged surface: 394.558  Negative charged surface: 301.751  Volume: 392.875
  Hydrophobic surface: 584.538  Hydrophilic surface: 121.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02616932
PEPTECH-ZINC04208803