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CHEMDIV-ZINC03626092

 MMsINC code: MMs00911940
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1c2cc(ccc2OC1)C(=O)NC(C(=O)NCCCOCC)c1ccccc1
InChI:   InChI=1/C21H24N2O5/c1-2-26-12-6-11-22-21(25)19(15-7-4-3-5-8-15)23-20(24)16-9-10-17-18(13-16)28-14-27-17/h3-5,7-10,13,19H,2,6,11-12,14H2,1H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.0982  SlogP: 2.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409808  Sterimol/B1: 3.31645  Sterimol/B2: 3.33768  Sterimol/B3: 4.43058
  Sterimol/B4: 7.51683  Sterimol/L: 22.5517 
 
 Surface and Volume Properties
  Accessible surface: 707.107  Positive charged surface: 475.662  Negative charged surface: 231.445  Volume: 369.625
  Hydrophobic surface: 556.191  Hydrophilic surface: 150.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.