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IBS-ZINC05390135

 MMsINC code: MMs01945346
Type: Neutral
Formula: C20H21NO4
SMILES:   o1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CC(CCC2)C)C\1=O
InChI:   InChI=1/C20H21NO4/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(25-20(15)16)10-14-5-3-9-24-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/b18-10-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.76548  SlogP: 4.0997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126365  Sterimol/B1: 3.19406  Sterimol/B2: 4.22623  Sterimol/B3: 4.81466
  Sterimol/B4: 8.48951  Sterimol/L: 13.9595 
 
 Surface and Volume Properties
  Accessible surface: 576.586  Positive charged surface: 374.126  Negative charged surface: 202.46  Volume: 326.25
  Hydrophobic surface: 461.658  Hydrophilic surface: 114.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01945347
IBS-ZINC05390135