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ENAMINE-ZINC03428703

 MMsINC code: MMs01436179
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H24N2O5/c1-3-27-18-12-8-7-11-17(18)21(26)22-13-20(25)28-14-19(24)23-15(2)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.58445  SlogP: 2.3312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189091  Sterimol/B1: 1.969  Sterimol/B2: 3.25335  Sterimol/B3: 4.26809
  Sterimol/B4: 8.5102  Sterimol/L: 22.1127 
 
 Surface and Volume Properties
  Accessible surface: 709.92  Positive charged surface: 450.87  Negative charged surface: 259.05  Volume: 372
  Hydrophobic surface: 543.933  Hydrophilic surface: 165.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.