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BACHEM-ZINC04208798

 MMsINC code: MMs00484658
Type: Ionized
Formula: C25H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/p-1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -6.38007  SlogP: 3.27637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358452  Sterimol/B1: 3.26054  Sterimol/B2: 3.9595  Sterimol/B3: 4.36177
  Sterimol/B4: 8.14816  Sterimol/L: 18.387 
 
 Surface and Volume Properties
  Accessible surface: 698.17  Positive charged surface: 371.237  Negative charged surface: 316.41  Volume: 392.75
  Hydrophobic surface: 577.495  Hydrophilic surface: 120.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00484657
BACHEM-ZINC04208798