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IBS-ZINC06764483

 MMsINC code: MMs01971891
Type: Neutral
Formula: C23H25NO3
SMILES:   O1c2c(ccc(OCCN3CCCCC3)c2)C(=O)C(c2ccccc2)=C1C
InChI:   InChI=1/C23H25NO3/c1-17-22(18-8-4-2-5-9-18)23(25)20-11-10-19(16-21(20)27-17)26-15-14-24-12-6-3-7-13-24/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.26786  SlogP: 4.5576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565857  Sterimol/B1: 2.18399  Sterimol/B2: 3.40755  Sterimol/B3: 4.78973
  Sterimol/B4: 6.9373  Sterimol/L: 20.0303 
 
 Surface and Volume Properties
  Accessible surface: 657.497  Positive charged surface: 453.077  Negative charged surface: 204.419  Volume: 367.125
  Hydrophobic surface: 621.182  Hydrophilic surface: 36.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01971892
IBS-ZINC06764483