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ASINEX-ZINC02867440

 MMsINC code: MMs00279857
Type: Neutral
Formula: C25H31NO5
SMILES:   O(CC)c1ccc(cc1OC)C(=O)N1CC2(CCCC2)c2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C25H31NO5/c1-5-31-20-9-8-17(12-21(20)28-2)24(27)26-15-18-13-22(29-3)23(30-4)14-19(18)25(16-26)10-6-7-11-25/h8-9,12-14H,5-7,10-11,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -5.23746  SlogP: 4.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11187  Sterimol/B1: 4.33174  Sterimol/B2: 4.60046  Sterimol/B3: 5.78052
  Sterimol/B4: 7.10948  Sterimol/L: 17.5027 
 
 Surface and Volume Properties
  Accessible surface: 718.034  Positive charged surface: 562.331  Negative charged surface: 155.702  Volume: 417.5
  Hydrophobic surface: 635.049  Hydrophilic surface: 82.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.