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IBS-ZINC02139906

 MMsINC code: MMs01794686
Type: Ionized
Formula: C21H26NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)Cc1ccccc1)c2OC
InChI:   InChI=1/C21H25NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,16-17,23H,8-10,12-13H2,1-2H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -3.24989  SlogP: 1.62494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256479  Sterimol/B1: 2.17143  Sterimol/B2: 4.71732  Sterimol/B3: 5.34324
  Sterimol/B4: 9.52465  Sterimol/L: 15.2423 
 
 Surface and Volume Properties
  Accessible surface: 616.402  Positive charged surface: 477.896  Negative charged surface: 138.506  Volume: 353
  Hydrophobic surface: 533.648  Hydrophilic surface: 82.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01794685
IBS-ZINC02139906