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BACHEM-ZINC04208806

 MMsINC code: MMs00484662
Type: Ionized
Formula: C25H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C25H23NO4/c1-16-10-12-17(13-11-16)14-23(24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(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)=80.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -6.65222  SlogP: 3.19469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448861  Sterimol/B1: 2.59878  Sterimol/B2: 2.74588  Sterimol/B3: 4.07704
  Sterimol/B4: 9.93895  Sterimol/L: 15.8795 
 
 Surface and Volume Properties
  Accessible surface: 688.349  Positive charged surface: 375.644  Negative charged surface: 303.268  Volume: 391.375
  Hydrophobic surface: 570.872  Hydrophilic surface: 117.477
 
 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:


MMs00484661
BACHEM-ZINC04208806