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AURORAFEINCHEMIE-ZINC04352920

 MMsINC code: MMs00469613
Type: Ionized
Formula: C30H32NO4+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)C([NH3+])Cc1cc(OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C30H31NO4/c1-32-27-15-13-24(18-29(27)34-20-22-9-5-3-6-10-22)17-26(31)25-14-16-28(33-2)30(19-25)35-21-23-11-7-4-8-12-23/h3-16,18-19,26H,17,20-21,31H2,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.589 g/mol  logS: -6.5921  SlogP: 6.01577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298943  Sterimol/B1: 1.969  Sterimol/B2: 2.86736  Sterimol/B3: 4.63222
  Sterimol/B4: 11.1396  Sterimol/L: 24.4508 
 
 Surface and Volume Properties
  Accessible surface: 875.011  Positive charged surface: 604.247  Negative charged surface: 270.764  Volume: 483.625
  Hydrophobic surface: 804.901  Hydrophilic surface: 70.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00469612
AURORAFEINCHEMIE-ZINC04352920