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ACROSORGANICS-ZINC00622062

 MMsINC code: MMs00008083
Type: Neutral
Formula: C25H20N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C#N)C(O)=O
InChI:   InChI=1/C25H20N2O4/c26-14-17-11-9-16(10-12-17)13-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.26878  SlogP: 4.09265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115005  Sterimol/B1: 3.17214  Sterimol/B2: 4.36542  Sterimol/B3: 5.57937
  Sterimol/B4: 7.85143  Sterimol/L: 16.2398 
 
 Surface and Volume Properties
  Accessible surface: 704.242  Positive charged surface: 376.453  Negative charged surface: 318.057  Volume: 393.25
  Hydrophobic surface: 504.291  Hydrophilic surface: 199.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00008084
ACROSORGANICS-ZINC00622062