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VITASM-ZINC04704303

 MMsINC code: MMs03958859
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1cccc1CNC(=O)CCCC(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C20H24N2O5/c1-26-20(25)17(13-15-7-3-2-4-8-15)22-19(24)11-5-10-18(23)21-14-16-9-6-12-27-16/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.6583  SlogP: 2.23297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385954  Sterimol/B1: 2.04699  Sterimol/B2: 3.39933  Sterimol/B3: 3.67596
  Sterimol/B4: 10.9237  Sterimol/L: 19.1488 
 
 Surface and Volume Properties
  Accessible surface: 704.994  Positive charged surface: 451.691  Negative charged surface: 253.302  Volume: 364.5
  Hydrophobic surface: 573.433  Hydrophilic surface: 131.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.