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PUBCHEM-ZINC03749982

 MMsINC code: MMs03069819
Type: Neutral
Formula: C25H25NO3
SMILES:   O(c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25NO3/c27-25(28)20-14-16-26(17-15-20)24(19-8-3-1-4-9-19)21-10-7-13-23(18-21)29-22-11-5-2-6-12-22/h1-13,18,20,24H,14-17H2,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -5.11164  SlogP: 5.4604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786727  Sterimol/B1: 2.49221  Sterimol/B2: 3.59262  Sterimol/B3: 4.16705
  Sterimol/B4: 10.8817  Sterimol/L: 17.6155 
 
 Surface and Volume Properties
  Accessible surface: 664.602  Positive charged surface: 412.565  Negative charged surface: 252.037  Volume: 386.25
  Hydrophobic surface: 573.832  Hydrophilic surface: 90.77
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.