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ASINEX-ZINC00892411

 MMsINC code: MMs00210215
Type: Neutral
Formula: C25H25NO4
SMILES:   O(C)c1cc(ccc1OC)CCN1C(O)(c2c(cccc2)C1=O)Cc1ccccc1
InChI:   InChI=1/C25H25NO4/c1-29-22-13-12-18(16-23(22)30-2)14-15-26-24(27)20-10-6-7-11-21(20)25(26,28)17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -5.16034  SlogP: 4.10154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363709  Sterimol/B1: 2.8655  Sterimol/B2: 3.66741  Sterimol/B3: 5.43734
  Sterimol/B4: 6.53242  Sterimol/L: 18.2357 
 
 Surface and Volume Properties
  Accessible surface: 677.709  Positive charged surface: 450.992  Negative charged surface: 226.716  Volume: 394.375
  Hydrophobic surface: 604.857  Hydrophilic surface: 72.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.