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NCID-ZINC04404524

 MMsINC code: MMs02385247
Type: Ionized
Formula: C18H32NO2+
SMILES:   O(C(=O)C(CCCC)C1CCC=C1)CC[NH+]1CCCC1C
InChI:   InChI=1/C18H31NO2/c1-3-4-11-17(16-9-5-6-10-16)18(20)21-14-13-19-12-7-8-15(19)2/h5,9,15-17H,3-4,6-8,10-14H2,1-2H3/p+1/t15-,16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.459 g/mol  logS: -3.50288  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114788  Sterimol/B1: 2.26141  Sterimol/B2: 3.55384  Sterimol/B3: 4.42569
  Sterimol/B4: 9.59575  Sterimol/L: 15.0899 
 
 Surface and Volume Properties
  Accessible surface: 588.457  Positive charged surface: 458.76  Negative charged surface: 129.697  Volume: 332
  Hydrophobic surface: 480.134  Hydrophilic surface: 108.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02385246
NCID-ZINC04404524