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ASINEX-ZINC02387745

 MMsINC code: MMs00270727
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2cc(ccc2OC1)CCNC(=O)CC(Cc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C21H23NO5/c1-14-2-4-15(5-3-14)10-17(21(24)25)12-20(23)22-9-8-16-6-7-18-19(11-16)27-13-26-18/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.48511  SlogP: 2.71596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488009  Sterimol/B1: 2.74084  Sterimol/B2: 3.29333  Sterimol/B3: 4.5027
  Sterimol/B4: 5.54552  Sterimol/L: 21.5856 
 
 Surface and Volume Properties
  Accessible surface: 667.49  Positive charged surface: 446.924  Negative charged surface: 220.566  Volume: 352.625
  Hydrophobic surface: 512.03  Hydrophilic surface: 155.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00270728
ASINEX-ZINC02387745