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AURORAFEINCHEMIE-ZINC04028323

 MMsINC code: MMs00462673
Type: Ionized
Formula: C16H20NO3+
SMILES:   O1C(C2[NH+]3C(CC(O)C2C1=O)c1c(CC3)cccc1)C
InChI:   InChI=1/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/p+1/t9-,12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -2.20458  SlogP: -0.04113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174547  Sterimol/B1: 2.19021  Sterimol/B2: 3.43592  Sterimol/B3: 5.21654
  Sterimol/B4: 5.65207  Sterimol/L: 13.748 
 
 Surface and Volume Properties
  Accessible surface: 465.142  Positive charged surface: 312.788  Negative charged surface: 152.354  Volume: 265
  Hydrophobic surface: 342.883  Hydrophilic surface: 122.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00462672
AURORAFEINCHEMIE-ZINC04028323