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PUBCHEM-ZINC03622261

 MMsINC code: MMs03024604
Type: Ionized
Formula: C16H26NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C16H25NO3/c1-5-6-13-7-8-15(16(9-13)19-4)20-11-14(18)10-17-12(2)3/h5,7-9,12,14,17-18H,1,6,10-11H2,2-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -3.15168  SlogP: 1.13517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382626  Sterimol/B1: 2.63156  Sterimol/B2: 4.05766  Sterimol/B3: 4.90919
  Sterimol/B4: 5.12316  Sterimol/L: 18.4314 
 
 Surface and Volume Properties
  Accessible surface: 598.188  Positive charged surface: 461.449  Negative charged surface: 136.739  Volume: 302.125
  Hydrophobic surface: 457.846  Hydrophilic surface: 140.342
 
 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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Parent related molecule:


MMs03024603
PUBCHEM-ZINC03622261