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KEYORGANICS-ZINC04108808

 MMsINC code: MMs02124234
Type: Neutral
Formula: C19H25NO4
SMILES:   O(Cc1ccc(cc1)C(C)(C)C)C=1C(=O)NCCC=1C(OCC)=O
InChI:   InChI=1/C19H25NO4/c1-5-23-18(22)15-10-11-20-17(21)16(15)24-12-13-6-8-14(9-7-13)19(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -4.91855  SlogP: 3.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428256  Sterimol/B1: 2.54419  Sterimol/B2: 3.26856  Sterimol/B3: 3.61157
  Sterimol/B4: 9.56471  Sterimol/L: 16.0102 
 
 Surface and Volume Properties
  Accessible surface: 612.339  Positive charged surface: 438.155  Negative charged surface: 174.185  Volume: 332.5
  Hydrophobic surface: 441.857  Hydrophilic surface: 170.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.