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NCID-ZINC00607855

 MMsINC code: MMs02217507
Type: Neutral
Formula: C27H33NO3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(O)(Cc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -5.40624  SlogP: 5.20587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100065  Sterimol/B1: 2.32431  Sterimol/B2: 5.74094  Sterimol/B3: 6.0291
  Sterimol/B4: 8.12273  Sterimol/L: 16.9927 
 
 Surface and Volume Properties
  Accessible surface: 741.87  Positive charged surface: 518.632  Negative charged surface: 223.238  Volume: 436.5
  Hydrophobic surface: 668.831  Hydrophilic surface: 73.039
 
 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


MMs02217508
NCID-ZINC00607855