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CHEMDIV-ZINC00210634

 MMsINC code: MMs00840259
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(C(=O)c1cc(ccc1)C)C(C[NH+]1C(CCCC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/p+1/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.84981  SlogP: 2.38612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204698  Sterimol/B1: 2.41809  Sterimol/B2: 4.30553  Sterimol/B3: 6.07008
  Sterimol/B4: 6.37073  Sterimol/L: 14.1979 
 
 Surface and Volume Properties
  Accessible surface: 558.944  Positive charged surface: 384.563  Negative charged surface: 174.381  Volume: 317.875
  Hydrophobic surface: 472.344  Hydrophilic surface: 86.6
 
 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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Parent related molecule:


MMs00840258
CHEMDIV-ZINC00210634