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CHEMBRIDGE-ZINC04868510

 MMsINC code: MMs00806479
Type: Ionized
Formula: C15H24NO3+
SMILES:   O1CC[NH+](CC1)CCOc1cc(OC(C)C)ccc1
InChI:   InChI=1/C15H23NO3/c1-13(2)19-15-5-3-4-14(12-15)18-11-8-16-6-9-17-10-7-16/h3-5,12-13H,6-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.30504  SlogP: 0.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696824  Sterimol/B1: 2.12712  Sterimol/B2: 3.56599  Sterimol/B3: 4.10345
  Sterimol/B4: 7.21198  Sterimol/L: 15.5666 
 
 Surface and Volume Properties
  Accessible surface: 553.036  Positive charged surface: 436.006  Negative charged surface: 117.03  Volume: 282.375
  Hydrophobic surface: 474.847  Hydrophilic surface: 78.189
 
 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:


MMs00806478
CHEMBRIDGE-ZINC04868510