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NCID-ZINC05161020

 MMsINC code: MMs02445496
Type: Ionized
Formula: C19H28NO3+
SMILES:   O(C)c1cc2C3[NH+](C4C(CCCC4)C(O)C3)CCc2cc1OC
InChI:   InChI=1/C19H27NO3/c1-22-18-9-12-7-8-20-15-6-4-3-5-13(15)17(21)11-16(20)14(12)10-19(18)23-2/h9-10,13,15-17,21H,3-8,11H2,1-2H3/p+1/t13-,15+,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.437 g/mol  logS: -3.01034  SlogP: 1.60477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075874  Sterimol/B1: 3.28075  Sterimol/B2: 3.34705  Sterimol/B3: 4.04313
  Sterimol/B4: 7.06631  Sterimol/L: 16.2834 
 
 Surface and Volume Properties
  Accessible surface: 557.831  Positive charged surface: 466.137  Negative charged surface: 91.6941  Volume: 325.625
  Hydrophobic surface: 492.911  Hydrophilic surface: 64.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02445495
NCID-ZINC05161020