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NCID-ZINC04538506

 MMsINC code: MMs02390812
Type: Neutral
Formula: C29H35NO3
SMILES:   O(CCCCN1CCCC1)c1ccc(cc1)C(O)(Cc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C29H35NO3/c1-32-27-15-11-24(12-16-27)23-29(31,25-9-3-2-4-10-25)26-13-17-28(18-14-26)33-22-8-7-21-30-19-5-6-20-30/h2-4,9-18,31H,5-8,19-23H2,1H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.603 g/mol  logS: -5.70774  SlogP: 5.74007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582372  Sterimol/B1: 2.75113  Sterimol/B2: 2.82887  Sterimol/B3: 6.60155
  Sterimol/B4: 7.07188  Sterimol/L: 24.7198 
 
 Surface and Volume Properties
  Accessible surface: 795.021  Positive charged surface: 587.528  Negative charged surface: 207.493  Volume: 466.75
  Hydrophobic surface: 755.399  Hydrophilic surface: 39.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02390813
NCID-ZINC04538506