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ENAMINE-ZINC03494731

 MMsINC code: MMs01473189
Type: Neutral
Formula: C19H21NO4
SMILES:   Oc1cc(ccc1C(OCC(=O)NCCCc1ccccc1)=O)C
InChI:   InChI=1/C19H21NO4/c1-14-9-10-16(17(21)12-14)19(23)24-13-18(22)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,21H,5,8,11,13H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.08229  SlogP: 2.60639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208445  Sterimol/B1: 2.79559  Sterimol/B2: 3.62107  Sterimol/B3: 3.66935
  Sterimol/B4: 5.63414  Sterimol/L: 22.0271 
 
 Surface and Volume Properties
  Accessible surface: 643.436  Positive charged surface: 405.698  Negative charged surface: 237.738  Volume: 322.875
  Hydrophobic surface: 515.606  Hydrophilic surface: 127.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.