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PUBCHEM-ZINC03752653

 MMsINC code: MMs03070372
Type: Neutral
Formula: C25H29NO5
SMILES:   O(C1CCCCC1)c1cc2c([nH]c(-c3cc(OC)c(OCC)cc3)c2CC(O)=O)cc1
InChI:   InChI=1/C25H29NO5/c1-3-30-22-12-9-16(13-23(22)29-2)25-20(15-24(27)28)19-14-18(10-11-21(19)26-25)31-17-7-5-4-6-8-17/h9-14,17,26H,3-8,15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -6.05032  SlogP: 5.58077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574532  Sterimol/B1: 2.40056  Sterimol/B2: 2.91328  Sterimol/B3: 4.84201
  Sterimol/B4: 8.03354  Sterimol/L: 19.8809 
 
 Surface and Volume Properties
  Accessible surface: 733.133  Positive charged surface: 522.152  Negative charged surface: 207.268  Volume: 414.25
  Hydrophobic surface: 586.489  Hydrophilic surface: 146.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03070373
PUBCHEM-ZINC03752653