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PHARMEK-ZINC01839380

 MMsINC code: MMs02622873
Type: Neutral
Formula: C16H20N2O4
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)COC)CC
InChI:   InChI=1/C16H20N2O4/c1-4-18(15(19)10-21-2)9-12-7-11-5-6-13(22-3)8-14(11)17-16(12)20/h5-8H,4,9-10H2,1-3H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.81159  SlogP: 1.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680226  Sterimol/B1: 2.73146  Sterimol/B2: 3.04922  Sterimol/B3: 3.95342
  Sterimol/B4: 7.98938  Sterimol/L: 16.3606 
 
 Surface and Volume Properties
  Accessible surface: 547.014  Positive charged surface: 405.763  Negative charged surface: 141.251  Volume: 293.375
  Hydrophobic surface: 417.218  Hydrophilic surface: 129.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.