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CHEMBLOCK-ZINC01425472

 MMsINC code: MMs00520660
Type: Neutral
Formula: C18H21NO4
SMILES:   o1nc(c2c1CCCC2=O)Cc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C18H21NO4/c1-3-21-15-9-8-12(11-17(15)22-4-2)10-13-18-14(20)6-5-7-16(18)23-19-13/h8-9,11H,3-7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.46765  SlogP: 3.58174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120394  Sterimol/B1: 2.57061  Sterimol/B2: 4.26648  Sterimol/B3: 5.49572
  Sterimol/B4: 7.01815  Sterimol/L: 15.4323 
 
 Surface and Volume Properties
  Accessible surface: 574.416  Positive charged surface: 398.323  Negative charged surface: 176.093  Volume: 306
  Hydrophobic surface: 477.264  Hydrophilic surface: 97.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.