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ENAMINE-ZINC06949332

 MMsINC code: MMs01716873
Type: Neutral
Formula: C20H34NO3+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C20H33NO3/c1-15-8-6-7-11-21(15)13-16(22)14-24-19-10-9-17(23-5)12-18(19)20(2,3)4/h9-10,12,15-16,22H,6-8,11,13-14H2,1-5H3/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.496 g/mol  logS: -3.94409  SlogP: 2.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554192  Sterimol/B1: 2.55997  Sterimol/B2: 2.7776  Sterimol/B3: 4.78101
  Sterimol/B4: 7.82105  Sterimol/L: 18.1271 
 
 Surface and Volume Properties
  Accessible surface: 638.202  Positive charged surface: 501.981  Negative charged surface: 136.221  Volume: 367.875
  Hydrophobic surface: 534.916  Hydrophilic surface: 103.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01716874
ENAMINE-ZINC06949332