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CHEMBRIDGE-ZINC01319172

 MMsINC code: MMs00693829
Type: Neutral
Formula: C21H27NO5
SMILES:   o1cccc1CC1CCCCC1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H27NO5/c1-24-18-12-15(13-19(25-2)20(18)26-3)21(23)22-17-9-5-4-7-14(17)11-16-8-6-10-27-16/h6,8,10,12-14,17H,4-5,7,9,11H2,1-3H3,(H,22,23)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -4.60879  SlogP: 3.83667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153066  Sterimol/B1: 2.33666  Sterimol/B2: 2.50234  Sterimol/B3: 6.72374
  Sterimol/B4: 8.14793  Sterimol/L: 17.1809 
 
 Surface and Volume Properties
  Accessible surface: 655.243  Positive charged surface: 485.844  Negative charged surface: 169.399  Volume: 367.875
  Hydrophobic surface: 598.505  Hydrophilic surface: 56.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.