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NCID-ZINC05275477

 MMsINC code: MMs02450801
Type: Neutral
Formula: C23H27NO5
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1(N1CCCC1)C)c1cccc(OC)c1O
InChI:   InChI=1/C23H27NO5/c1-14-21(15-7-6-8-17(26-3)22(15)25)16-11-19-20(28-13-27-19)12-18(16)29-23(14,2)24-9-4-5-10-24/h6-8,11-12,14,21,25H,4-5,9-10,13H2,1-3H3/t14-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -4.1421  SlogP: 4.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151397  Sterimol/B1: 2.08242  Sterimol/B2: 3.49957  Sterimol/B3: 5.14657
  Sterimol/B4: 10.5609  Sterimol/L: 16.1796 
 
 Surface and Volume Properties
  Accessible surface: 633.263  Positive charged surface: 462.767  Negative charged surface: 170.496  Volume: 380.375
  Hydrophobic surface: 503.583  Hydrophilic surface: 129.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.