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MAYBRIDGE-ZINC04325103

 MMsINC code: MMs02167150
Type: Neutral
Formula: C23H26N2O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)CC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C23H26N2O5/c26-22(13-19(14-23(27)28)18-4-2-1-3-5-18)25-10-8-24(9-11-25)15-17-6-7-20-21(12-17)30-16-29-20/h1-7,12,19H,8-11,13-16H2,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -2.89046  SlogP: 2.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987313  Sterimol/B1: 2.40356  Sterimol/B2: 3.18249  Sterimol/B3: 6.13226
  Sterimol/B4: 9.37309  Sterimol/L: 17.9017 
 
 Surface and Volume Properties
  Accessible surface: 688.271  Positive charged surface: 481.158  Negative charged surface: 207.113  Volume: 392.25
  Hydrophobic surface: 518.334  Hydrophilic surface: 169.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.