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PUBCHEM-ZINC04673106

 MMsINC code: MMs03151792
Type: Neutral
Formula: C20H28N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C20H28N2O4/c1-13-4-3-5-16(14(13)2)22-20(24)9-8-19(23)21-11-15-6-7-17-18(10-15)26-12-25-17/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -3.61065  SlogP: 3.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480364  Sterimol/B1: 2.42767  Sterimol/B2: 3.07297  Sterimol/B3: 5.35676
  Sterimol/B4: 5.78625  Sterimol/L: 20.8488 
 
 Surface and Volume Properties
  Accessible surface: 662.248  Positive charged surface: 474.902  Negative charged surface: 187.346  Volume: 355.75
  Hydrophobic surface: 484.388  Hydrophilic surface: 177.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.