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CHEMBRIDGE-ZINC04842886

 MMsINC code: MMs00800274
Type: Ionized
Formula: C18H28NO4+
SMILES:   O1C(C[NH+](CC1C)CCOCCOc1ccccc1C(=O)C)C
InChI:   InChI=1/C18H27NO4/c1-14-12-19(13-15(2)23-14)8-9-21-10-11-22-18-7-5-4-6-17(18)16(3)20/h4-7,14-15H,8-13H2,1-3H3/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.425 g/mol  logS: -2.70957  SlogP: 0.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100681  Sterimol/B1: 2.36391  Sterimol/B2: 4.46462  Sterimol/B3: 5.80879
  Sterimol/B4: 6.29416  Sterimol/L: 15.8768 
 
 Surface and Volume Properties
  Accessible surface: 616.085  Positive charged surface: 461.831  Negative charged surface: 154.255  Volume: 337
  Hydrophobic surface: 521.252  Hydrophilic surface: 94.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00800273
CHEMBRIDGE-ZINC04842886