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IBS-ZINC05091035

 MMsINC code: MMs01921615
Type: Neutral
Formula: C21H27NO5
SMILES:   o1cccc1CNC(CC(O)=O)C(OCCC(CCc1ccccc1)C)=O
InChI:   InChI=1/C21H27NO5/c1-16(9-10-17-6-3-2-4-7-17)11-13-27-21(25)19(14-20(23)24)22-15-18-8-5-12-26-18/h2-8,12,16,19,22H,9-11,13-15H2,1H3,(H,23,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -4.73968  SlogP: 3.68107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410878  Sterimol/B1: 2.19282  Sterimol/B2: 4.77492  Sterimol/B3: 5.11274
  Sterimol/B4: 5.44262  Sterimol/L: 22.4891 
 
 Surface and Volume Properties
  Accessible surface: 706.403  Positive charged surface: 425.582  Negative charged surface: 280.821  Volume: 372.875
  Hydrophobic surface: 553.76  Hydrophilic surface: 152.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.