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ENAMINE-ZINC04828014

 MMsINC code: MMs01553960
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C20H28N2O5/c1-3-26-17-11-7-5-9-15(17)20(25)21-12-19(24)27-13-18(23)22-16-10-6-4-8-14(16)2/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,21,25)(H,22,23)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -4.16225  SlogP: 2.0532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234889  Sterimol/B1: 1.99817  Sterimol/B2: 3.4873  Sterimol/B3: 4.15119
  Sterimol/B4: 8.57165  Sterimol/L: 21.3345 
 
 Surface and Volume Properties
  Accessible surface: 705.581  Positive charged surface: 498.75  Negative charged surface: 206.831  Volume: 365.875
  Hydrophobic surface: 536.669  Hydrophilic surface: 168.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.