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IBS-ZINC04889008

 MMsINC code: MMs01905098
Type: Tautomer
Formula: C17H21NO5
SMILES:   O(C)c1cc(ccc1O)C\1N(CCCC)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H21NO5/c1-4-5-8-18-15(14(10(2)19)16(21)17(18)22)11-6-7-12(20)13(9-11)23-3/h6-7,9,15,19-20H,4-5,8H2,1-3H3/b14-10+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.83469  SlogP: 2.5808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246467  Sterimol/B1: 2.87998  Sterimol/B2: 4.37202  Sterimol/B3: 6.01469
  Sterimol/B4: 6.8641  Sterimol/L: 13.0704 
 
 Surface and Volume Properties
  Accessible surface: 566.495  Positive charged surface: 389.007  Negative charged surface: 177.488  Volume: 305.625
  Hydrophobic surface: 386.952  Hydrophilic surface: 179.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01905096
IBS-ZINC04889008