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NCID-ZINC01710570

 MMsINC code: MMs02337788
Type: Neutral
Formula: C21H33NO2
SMILES:   O(C(=O)C(C1CCCCC1)c1ccccc1)CCNC(CCC)C
InChI:   InChI=1/C21H33NO2/c1-3-10-17(2)22-15-16-24-21(23)20(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -5.64226  SlogP: 4.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162923  Sterimol/B1: 2.19788  Sterimol/B2: 4.97685  Sterimol/B3: 6.48446
  Sterimol/B4: 7.56902  Sterimol/L: 16.1237 
 
 Surface and Volume Properties
  Accessible surface: 651.969  Positive charged surface: 492.339  Negative charged surface: 159.631  Volume: 364.75
  Hydrophobic surface: 582.07  Hydrophilic surface: 69.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02337789
NCID-ZINC01710570