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IBS-ZINC06760772

 MMsINC code: MMs01971404
Type: Neutral
Formula: C20H23NO4
SMILES:   O(CC(=O)NCC1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H23NO4/c22-19(21-12-14-5-7-16(8-6-14)20(23)24)13-25-18-10-9-15-3-1-2-4-17(15)11-18/h1-4,9-11,14,16H,5-8,12-13H2,(H,21,22)(H,23,24)/t14-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -4.27028  SlogP: 3.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329453  Sterimol/B1: 3.41412  Sterimol/B2: 3.70211  Sterimol/B3: 4.41698
  Sterimol/B4: 4.59352  Sterimol/L: 19.512 
 
 Surface and Volume Properties
  Accessible surface: 625.163  Positive charged surface: 392.406  Negative charged surface: 221.685  Volume: 329.5
  Hydrophobic surface: 490.983  Hydrophilic surface: 134.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01971405
IBS-ZINC06760772