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AURORAFEINCHEMIE-ZINC05965963

 MMsINC code: MMs00476655
Type: Neutral
Formula: C25H27NO5
SMILES:   O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C25H27NO5/c1-14(2)22(26-24(28)18-9-6-15(3)7-10-18)25(29)30-13-19-12-21(27)31-23-17(5)16(4)8-11-20(19)23/h6-12,14,22H,13H2,1-5H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -6.96829  SlogP: 3.91206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279665  Sterimol/B1: 2.51131  Sterimol/B2: 3.14824  Sterimol/B3: 4.47415
  Sterimol/B4: 7.69604  Sterimol/L: 21.676 
 
 Surface and Volume Properties
  Accessible surface: 730.214  Positive charged surface: 422.334  Negative charged surface: 307.88  Volume: 409.625
  Hydrophobic surface: 581.162  Hydrophilic surface: 149.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.