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PUBCHEM-ZINC00622189

 MMsINC code: MMs02714475
Type: Neutral
Formula: C25H29NO5
SMILES:   O=C1N(C(OC(C)(C)C)=O)C(CC1Cc1ccc(cc1)C)C(OCc1ccccc1)=O
InChI:   InChI=1/C25H29NO5/c1-17-10-12-18(13-11-17)14-20-15-21(23(28)30-16-19-8-6-5-7-9-19)26(22(20)27)24(29)31-25(2,3)4/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -5.68933  SlogP: 4.69949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725802  Sterimol/B1: 2.3527  Sterimol/B2: 3.14484  Sterimol/B3: 5.47224
  Sterimol/B4: 10.383  Sterimol/L: 19.4293 
 
 Surface and Volume Properties
  Accessible surface: 757.99  Positive charged surface: 477.978  Negative charged surface: 280.012  Volume: 418.375
  Hydrophobic surface: 650.608  Hydrophilic surface: 107.382
 
 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.