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MAYBRIDGE-ZINC04307662

 MMsINC code: MMs02165137
Type: Neutral
Formula: C22H25NO4
SMILES:   O(C(=O)CC(CC(O)=O)c1ccccc1)c1ccccc1N1CCCCC1
InChI:   InChI=1/C22H25NO4/c24-21(25)15-18(17-9-3-1-4-10-17)16-22(26)27-20-12-6-5-11-19(20)23-13-7-2-8-14-23/h1,3-6,9-12,18H,2,7-8,13-16H2,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -3.87621  SlogP: 4.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19914  Sterimol/B1: 2.88857  Sterimol/B2: 3.17021  Sterimol/B3: 6.67392
  Sterimol/B4: 8.10439  Sterimol/L: 14.225 
 
 Surface and Volume Properties
  Accessible surface: 653.395  Positive charged surface: 433.313  Negative charged surface: 220.083  Volume: 362.375
  Hydrophobic surface: 543.179  Hydrophilic surface: 110.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02165138
MAYBRIDGE-ZINC04307662