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CHEMBRIDGE-ZINC04990178

 MMsINC code: MMs00822504
Type: Ionized
Formula: C16H24NO4+
SMILES:   O(C)c1ccc(cc1O)C[NH+]1CCCCC1C(OCC)=O
InChI:   InChI=1/C16H23NO4/c1-3-21-16(19)13-6-4-5-9-17(13)11-12-7-8-15(20-2)14(18)10-12/h7-8,10,13,18H,3-6,9,11H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.371 g/mol  logS: -2.4099  SlogP: 1.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798131  Sterimol/B1: 2.44352  Sterimol/B2: 3.26955  Sterimol/B3: 4.38873
  Sterimol/B4: 8.11484  Sterimol/L: 16.8861 
 
 Surface and Volume Properties
  Accessible surface: 562.64  Positive charged surface: 438.453  Negative charged surface: 124.187  Volume: 297.375
  Hydrophobic surface: 460.834  Hydrophilic surface: 101.806
 
 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:


MMs00822503
CHEMBRIDGE-ZINC04990178