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ENAMINE-ZINC04827572

 MMsINC code: MMs01553858
Type: Neutral
Formula: C24H27NO5
SMILES:   O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C24H27NO5/c1-16-5-3-4-6-22(16)25-23(27)15-29-24(28)20-9-7-18(8-10-20)19-11-13-21(14-12-19)30-17(2)26/h7-14,16,22H,3-6,15H2,1-2H3,(H,25,27)/t16-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -6.39199  SlogP: 4.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028542  Sterimol/B1: 2.00656  Sterimol/B2: 3.61372  Sterimol/B3: 5.38182
  Sterimol/B4: 6.84259  Sterimol/L: 23.4641 
 
 Surface and Volume Properties
  Accessible surface: 729.257  Positive charged surface: 438.699  Negative charged surface: 278.628  Volume: 398.25
  Hydrophobic surface: 599.342  Hydrophilic surface: 129.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.