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IBS-ZINC02103336

MMsINC code: MMs01785567

Type: Neutral
Formula: C19H27NO5
SMILES:   OC(=O)c1ccc(NC(=O)CCC(C(CCCCC)C(O)=O)C)cc1
InChI:   InChI=1/C19H27NO5/c1-3-4-5-6-16(19(24)25)13(2)7-12-17(21)20-15-10-8-14(9-11-15)18(22)23/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.427 g/mol  logS: -4.49746  SlogP: 4.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491178  Sterimol/B1: 2.14388  Sterimol/B2: 2.59087  Sterimol/B3: 4.54067
  Sterimol/B4: 8.63191  Sterimol/L: 19.0032 
 
 Surface and Volume Properties
  Accessible surface: 661.833  Positive charged surface: 437.952  Negative charged surface: 223.881  Volume: 346.625
  Hydrophobic surface: 403.709  Hydrophilic surface: 258.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01785568
IBS-ZINC02103336