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NCID-ZINC01729673

 MMsINC code: MMs02352838
Type: Ionized
Formula: C27H36NO2+
SMILES:   O(Cc1ccccc1)c1c2c(cccc2)c(cc1)C(O)C[NH+](CCCC)CCCC
InChI:   InChI=1/C27H35NO2/c1-3-5-18-28(19-6-4-2)20-26(29)24-16-17-27(25-15-11-10-14-23(24)25)30-21-22-12-8-7-9-13-22/h7-17,26,29H,3-6,18-21H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.59 g/mol  logS: -6.81396  SlogP: 5.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466042  Sterimol/B1: 2.39261  Sterimol/B2: 3.41806  Sterimol/B3: 4.22508
  Sterimol/B4: 11.3618  Sterimol/L: 21.4956 
 
 Surface and Volume Properties
  Accessible surface: 787.594  Positive charged surface: 536.583  Negative charged surface: 241.233  Volume: 449.75
  Hydrophobic surface: 699.824  Hydrophilic surface: 87.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02352837
NCID-ZINC01729673