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ASINEX-ZINC04354887

 MMsINC code: MMs00326891
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1CCCC1CNC(=O)C(NC(OCc1ccccc1)=O)C
InChI:   InChI=1/C16H22N2O4/c1-12(15(19)17-10-14-8-5-9-21-14)18-16(20)22-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,19)(H,18,20)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.80263  SlogP: 1.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382697  Sterimol/B1: 2.08839  Sterimol/B2: 3.12676  Sterimol/B3: 4.0493
  Sterimol/B4: 6.8533  Sterimol/L: 19.9273 
 
 Surface and Volume Properties
  Accessible surface: 608.868  Positive charged surface: 418.32  Negative charged surface: 190.549  Volume: 302.125
  Hydrophobic surface: 476.863  Hydrophilic surface: 132.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.