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ENAMINE-ZINC04549747

 MMsINC code: MMs01547051
Type: Neutral
Formula: C24H29NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C24H29NO5/c1-17-8-7-9-18(2)25(17)23(26)16-30-24(27)20-12-13-21(22(14-20)28-3)29-15-19-10-5-4-6-11-19/h4-6,10-14,17-18H,7-9,15-16H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -5.11042  SlogP: 4.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290725  Sterimol/B1: 2.37765  Sterimol/B2: 3.26853  Sterimol/B3: 4.03574
  Sterimol/B4: 9.28692  Sterimol/L: 22.0513 
 
 Surface and Volume Properties
  Accessible surface: 734.716  Positive charged surface: 504.389  Negative charged surface: 230.327  Volume: 408.125
  Hydrophobic surface: 627.792  Hydrophilic surface: 106.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.