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ENAMINE-ZINC06939117

 MMsINC code: MMs01714414
Type: Neutral
Formula: C19H32NO3+
SMILES:   O(C)c1ccc(cc1)COCC(O)C[NH+](CC)C1CCCCC1
InChI:   InChI=1/C19H31NO3/c1-3-20(17-7-5-4-6-8-17)13-18(21)15-23-14-16-9-11-19(22-2)12-10-16/h9-12,17-18,21H,3-8,13-15H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -3.02077  SlogP: 2.0766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432639  Sterimol/B1: 2.3891  Sterimol/B2: 3.20624  Sterimol/B3: 3.58861
  Sterimol/B4: 7.12749  Sterimol/L: 20.513 
 
 Surface and Volume Properties
  Accessible surface: 638.053  Positive charged surface: 510.089  Negative charged surface: 127.964  Volume: 349.75
  Hydrophobic surface: 569.372  Hydrophilic surface: 68.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01714415
ENAMINE-ZINC06939117