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CHEMBLOCK-ZINC04576461

MMsINC code: MMs00558389

Type: Tautomer
Formula: C16H19FN2O4
SMILES:   Fc1cc(ccc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C16H19FN2O4/c1-10(21)13-14(11-3-2-4-12(17)9-11)19(16(23)15(13)22)7-5-18-6-8-20/h2-4,9,13-14,18,20H,5-8H2,1H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.336 g/mol  logS: -1.85978  SlogP: 0.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118712  Sterimol/B1: 3.41085  Sterimol/B2: 4.02757  Sterimol/B3: 5.24015
  Sterimol/B4: 5.66273  Sterimol/L: 15.0148 
 
 Surface and Volume Properties
  Accessible surface: 528.962  Positive charged surface: 337.753  Negative charged surface: 191.209  Volume: 293
  Hydrophobic surface: 354.21  Hydrophilic surface: 174.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00558388
CHEMBLOCK-ZINC04576461