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PUBCHEM-ZINC06482171

 MMsINC code: MMs03758532
Type: Neutral
Formula: C25H27NO5
SMILES:   O(Cc1ccccc1)C(=O)C(\C=C\C1N(CCC1)C(=O)C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C25H27NO5/c1-30-25(29)23(27)26-16-8-13-22(26)15-14-21(17-19-9-4-2-5-10-19)24(28)31-18-20-11-6-3-7-12-20/h2-7,9-12,14-15,21-22H,8,13,16-18H2,1H3/b15-14+/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.88541  SlogP: 3.57527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238723  Sterimol/B1: 2.20608  Sterimol/B2: 2.52219  Sterimol/B3: 9.1224
  Sterimol/B4: 10.2355  Sterimol/L: 16.7754 
 
 Surface and Volume Properties
  Accessible surface: 731.478  Positive charged surface: 496.505  Negative charged surface: 234.973  Volume: 416
  Hydrophobic surface: 654.501  Hydrophilic surface: 76.977
 
 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.