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ASINEX-ZINC00897626

 MMsINC code: MMs00211708
Type: Neutral
Formula: C23H25NO4
SMILES:   O1CCN(CC1)C(=O)C1C(C(C(OC)=O)C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO4/c1-27-23(26)21-18(16-8-4-2-5-9-16)20(19(21)17-10-6-3-7-11-17)22(25)24-12-14-28-15-13-24/h2-11,18-21H,12-15H2,1H3/t18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -3.42643  SlogP: 2.8318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187681  Sterimol/B1: 2.56958  Sterimol/B2: 3.52588  Sterimol/B3: 4.82244
  Sterimol/B4: 7.87527  Sterimol/L: 14.0671 
 
 Surface and Volume Properties
  Accessible surface: 607.75  Positive charged surface: 415.144  Negative charged surface: 168.253  Volume: 368
  Hydrophobic surface: 557.092  Hydrophilic surface: 50.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.