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NCID-ZINC05732803

 MMsINC code: MMs02491733
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CCCC)c1ccc(cc1)CC(O)C[NH+]1CCCCC1C
InChI:   InChI=1/C19H31NO2/c1-3-4-13-22-19-10-8-17(9-11-19)14-18(21)15-20-12-6-5-7-16(20)2/h8-11,16,18,21H,3-7,12-15H2,1-2H3/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.26681  SlogP: 2.22617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365412  Sterimol/B1: 3.64499  Sterimol/B2: 4.00179  Sterimol/B3: 4.06178
  Sterimol/B4: 4.99797  Sterimol/L: 20.7863 
 
 Surface and Volume Properties
  Accessible surface: 641.079  Positive charged surface: 496.851  Negative charged surface: 144.228  Volume: 339.625
  Hydrophobic surface: 557.863  Hydrophilic surface: 83.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02491732
NCID-ZINC05732803