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SPECS-ZINC04610768

 MMsINC code: MMs03939623
Type: Neutral
Formula: C21H25NO5
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)Nc2ccc(cc2)C(OCCCCC)=O)C1=O
InChI:   InChI=1/C21H25NO5/c1-2-3-4-9-26-20(24)12-5-7-14(8-6-12)22-19(23)17-13-10-15-16(11-13)27-21(25)18(15)17/h5-8,13,15-18H,2-4,9-11H2,1H3,(H,22,23)/t13-,15+,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.45197  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178733  Sterimol/B1: 3.47466  Sterimol/B2: 3.69393  Sterimol/B3: 3.97121
  Sterimol/B4: 5.75778  Sterimol/L: 21.7543 
 
 Surface and Volume Properties
  Accessible surface: 663.818  Positive charged surface: 448.458  Negative charged surface: 215.36  Volume: 357.125
  Hydrophobic surface: 506.708  Hydrophilic surface: 157.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.