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IBS-ZINC04088840

 MMsINC code: MMs01879928
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C25H25NO5/c1-14-13-30-23-16(3)24-20(11-19(14)23)15(2)18(25(29)31-24)9-10-22(28)26-12-21(27)17-7-5-4-6-8-17/h4-8,11,13,21,27H,9-10,12H2,1-3H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.37903  SlogP: 4.46764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252578  Sterimol/B1: 1.969  Sterimol/B2: 3.35712  Sterimol/B3: 3.881
  Sterimol/B4: 8.19582  Sterimol/L: 22.6321 
 
 Surface and Volume Properties
  Accessible surface: 726.199  Positive charged surface: 422.695  Negative charged surface: 297.698  Volume: 403.375
  Hydrophobic surface: 588.538  Hydrophilic surface: 137.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.