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CHEMBLOCK-ZINC04576458

 MMsINC code: MMs00558363
Type: Tautomer
Formula: C16H19BrN2O4
SMILES:   Brc1ccc(cc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,13-14,18,20H,6-9H2,1H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.242 g/mol  logS: -2.65519  SlogP: 0.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116335  Sterimol/B1: 2.60083  Sterimol/B2: 4.74053  Sterimol/B3: 5.08872
  Sterimol/B4: 7.63508  Sterimol/L: 14.8391 
 
 Surface and Volume Properties
  Accessible surface: 578.359  Positive charged surface: 325.844  Negative charged surface: 252.515  Volume: 319.375
  Hydrophobic surface: 406.164  Hydrophilic surface: 172.195
 
 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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Parent related molecule:


MMs00558362
CHEMBLOCK-ZINC04576458