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PUBCHEM-ZINC01490064

 MMsINC code: MMs02812234
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(N(c3c1cccc3)CCOc1ccc(cc1)CC(OCC)C(O)=O)cccc2
InChI:   InChI=1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.03054  SlogP: 5.04157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111289  Sterimol/B1: 2.51832  Sterimol/B2: 3.59165  Sterimol/B3: 6.23951
  Sterimol/B4: 8.49611  Sterimol/L: 17.3484 
 
 Surface and Volume Properties
  Accessible surface: 709.739  Positive charged surface: 452.532  Negative charged surface: 257.208  Volume: 405.25
  Hydrophobic surface: 586.467  Hydrophilic surface: 123.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02812235
PUBCHEM-ZINC01490064