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ENAMINE-ZINC06936285

 MMsINC code: MMs01713433
Type: Neutral
Formula: C19H34NO3+
SMILES:   O(C)c1ccccc1COCC(O)C[NH2+]C(CCCCCC)C
InChI:   InChI=1/C19H33NO3/c1-4-5-6-7-10-16(2)20-13-18(21)15-23-14-17-11-8-9-12-19(17)22-3/h8-9,11-12,16,18,20-21H,4-7,10,13-15H2,1-3H3/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.485 g/mol  logS: -4.00854  SlogP: 2.7614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345529  Sterimol/B1: 2.50793  Sterimol/B2: 2.64314  Sterimol/B3: 4.54868
  Sterimol/B4: 8.0319  Sterimol/L: 21.4511 
 
 Surface and Volume Properties
  Accessible surface: 702.885  Positive charged surface: 553.721  Negative charged surface: 149.163  Volume: 361.25
  Hydrophobic surface: 611.989  Hydrophilic surface: 90.896
 
 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


MMs01713434
ENAMINE-ZINC06936285