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CHEMBRIDGE-ZINC04842601

 MMsINC code: MMs00799926
Type: Ionized
Formula: C18H28NO3+
SMILES:   O(CCOCC[NH+]1CCCCC1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C18H27NO3/c1-2-18(20)16-6-8-17(9-7-16)22-15-14-21-13-12-19-10-4-3-5-11-19/h6-9H,2-5,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.426 g/mol  logS: -2.71959  SlogP: 1.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808915  Sterimol/B1: 3.65752  Sterimol/B2: 3.97264  Sterimol/B3: 4.43198
  Sterimol/B4: 6.38302  Sterimol/L: 17.178 
 
 Surface and Volume Properties
  Accessible surface: 631.096  Positive charged surface: 490.819  Negative charged surface: 140.276  Volume: 330.625
  Hydrophobic surface: 553.981  Hydrophilic surface: 77.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00799925
CHEMBRIDGE-ZINC04842601