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ENAMINE-ZINC06083742

 MMsINC code: MMs01653789
Type: Neutral
Formula: C22H25NO4
SMILES:   O(CC(O)CNC(C(O)c1ccc(O)cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H25NO4/c1-15(22(26)17-6-9-19(24)10-7-17)23-13-20(25)14-27-21-11-8-16-4-2-3-5-18(16)12-21/h2-12,15,20,22-26H,13-14H2,1H3/t15-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -4.40816  SlogP: 3.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655053  Sterimol/B1: 1.969  Sterimol/B2: 3.7591  Sterimol/B3: 3.80272
  Sterimol/B4: 9.53444  Sterimol/L: 18.1615 
 
 Surface and Volume Properties
  Accessible surface: 657.641  Positive charged surface: 402.253  Negative charged surface: 245.764  Volume: 364.25
  Hydrophobic surface: 502.827  Hydrophilic surface: 154.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01653790
ENAMINE-ZINC06083742