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CHEMBRIDGE-ZINC01799507

 MMsINC code: MMs00698126
Type: Neutral
Formula: C27H33NO3
SMILES:   O(C)c1cc(ccc1OC)CNCCC(c1ccc(OC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H33NO3/c1-20(2)31-24-13-11-23(12-14-24)25(22-8-6-5-7-9-22)16-17-28-19-21-10-15-26(29-3)27(18-21)30-4/h5-15,18,20,25,28H,16-17,19H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -5.60454  SlogP: 6.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082472  Sterimol/B1: 3.55458  Sterimol/B2: 3.77842  Sterimol/B3: 5.49077
  Sterimol/B4: 9.58746  Sterimol/L: 21.5923 
 
 Surface and Volume Properties
  Accessible surface: 797.062  Positive charged surface: 568.526  Negative charged surface: 228.536  Volume: 442.625
  Hydrophobic surface: 710.803  Hydrophilic surface: 86.259
 
 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


MMs00698127
CHEMBRIDGE-ZINC01799507