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NCID-ZINC01604297

 MMsINC code: MMs02256783
Type: Neutral
Formula: C21H27NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(O)(C1NCCCC1)c1ccccc1
InChI:   InChI=1/C21H27NO4/c1-24-17-13-16(14-18(25-2)20(17)26-3)21(23,15-9-5-4-6-10-15)19-11-7-8-12-22-19/h4-6,9-10,13-14,19,22-23H,7-8,11-12H2,1-3H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.59603  SlogP: 3.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336202  Sterimol/B1: 2.21763  Sterimol/B2: 5.19016  Sterimol/B3: 6.84442
  Sterimol/B4: 7.68469  Sterimol/L: 14.3444 
 
 Surface and Volume Properties
  Accessible surface: 608.537  Positive charged surface: 482.263  Negative charged surface: 126.273  Volume: 356.25
  Hydrophobic surface: 556.597  Hydrophilic surface: 51.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.