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PUBCHEM-ZINC06482173

 MMsINC code: MMs03758534
Type: Neutral
Formula: C25H27NO5
SMILES:   O(Cc1ccccc1)C(=O)C(\C=C\C1CCN(C1)C(=O)C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C25H27NO5/c1-30-25(29)23(27)26-15-14-20(17-26)12-13-22(16-19-8-4-2-5-9-19)24(28)31-18-21-10-6-3-7-11-21/h2-13,20,22H,14-18H2,1H3/b13-12+/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.44012  SlogP: 3.43277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036054  Sterimol/B1: 3.62714  Sterimol/B2: 3.95925  Sterimol/B3: 4.1201
  Sterimol/B4: 5.52803  Sterimol/L: 22.8255 
 
 Surface and Volume Properties
  Accessible surface: 723.372  Positive charged surface: 496.325  Negative charged surface: 227.046  Volume: 414.625
  Hydrophobic surface: 602.651  Hydrophilic surface: 120.721
 
 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.