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ENAMINE-ZINC06627128

 MMsINC code: MMs01687709
Type: Neutral
Formula: C19H30NO3+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C19H29NO3/c1-3-7-15-10-11-18(19(12-15)22-2)23-14-17(21)13-20-16-8-5-4-6-9-16/h3,7,10-12,16-17,20-21H,4-6,8-9,13-14H2,1-2H3/p+1/b7-3+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -3.92388  SlogP: 2.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300798  Sterimol/B1: 2.44936  Sterimol/B2: 2.92551  Sterimol/B3: 4.0137
  Sterimol/B4: 8.18482  Sterimol/L: 20.6562 
 
 Surface and Volume Properties
  Accessible surface: 646.99  Positive charged surface: 514.583  Negative charged surface: 132.407  Volume: 343.875
  Hydrophobic surface: 581.597  Hydrophilic surface: 65.393
 
 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


MMs01687710
ENAMINE-ZINC06627128