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IBS-ZINC04025594

 MMsINC code: MMs01874737
Type: Neutral
Formula: C24H29NO4
SMILES:   O1CCC(CC1)(CNC(=O)\C=C(/C)\c1ccccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H29NO4/c1-18(19-7-5-4-6-8-19)15-23(26)25-17-24(11-13-29-14-12-24)20-9-10-21(27-2)22(16-20)28-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,25,26)/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -4.7415  SlogP: 3.9717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261453  Sterimol/B1: 2.4684  Sterimol/B2: 3.41027  Sterimol/B3: 8.12539
  Sterimol/B4: 8.88784  Sterimol/L: 15.9894 
 
 Surface and Volume Properties
  Accessible surface: 694.733  Positive charged surface: 518.682  Negative charged surface: 176.051  Volume: 397.875
  Hydrophobic surface: 651.992  Hydrophilic surface: 42.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.