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CHEMSTAR-ZINC02062940

 MMsINC code: MMs01079890
Type: Neutral
Formula: C28H31NO4
SMILES:   O=C1N(CCCCCC(OCC(C)C)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C28H31NO4/c1-17(2)16-33-22(30)14-4-3-9-15-29-27(31)25-23-18-10-5-6-11-19(18)24(26(25)28(29)32)21-13-8-7-12-20(21)23/h5-8,10-13,17,23-26H,3-4,9,14-16H2,1-2H3/t23-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.559 g/mol  logS: -4.98504  SlogP: 4.6382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420068  Sterimol/B1: 3.59441  Sterimol/B2: 4.62541  Sterimol/B3: 4.75831
  Sterimol/B4: 5.80539  Sterimol/L: 23.4189 
 
 Surface and Volume Properties
  Accessible surface: 779.794  Positive charged surface: 509.953  Negative charged surface: 269.841  Volume: 439.25
  Hydrophobic surface: 638.231  Hydrophilic surface: 141.563
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.