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NCID-ZINC04721973

 MMsINC code: MMs02397343
Type: Ionized
Formula: C20H36NO2+
SMILES:   O(CCCC)c1ccc(cc1)CC(O)C[NH2+]C(CCCCC)C
InChI:   InChI=1/C20H35NO2/c1-4-6-8-9-17(3)21-16-19(22)15-18-10-12-20(13-11-18)23-14-7-5-2/h10-13,17,19,21-22H,4-9,14-16H2,1-3H3/p+1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.513 g/mol  logS: -4.45635  SlogP: 3.30107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355471  Sterimol/B1: 2.43731  Sterimol/B2: 3.32871  Sterimol/B3: 4.39987
  Sterimol/B4: 9.47339  Sterimol/L: 21.7787 
 
 Surface and Volume Properties
  Accessible surface: 715.52  Positive charged surface: 555.042  Negative charged surface: 160.477  Volume: 371.375
  Hydrophobic surface: 605.468  Hydrophilic surface: 110.052
 
 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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MMs02397342
NCID-ZINC04721973