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PUBCHEM-ZINC04103736

 MMsINC code: MMs03091987
Type: Ionized
Formula: C13H24NO4+
SMILES:   O1CCOC1C1CC(O)C([NH+]2CCOCC2)CC1
InChI:   InChI=1/C13H23NO4/c15-12-9-10(13-17-7-8-18-13)1-2-11(12)14-3-5-16-6-4-14/h10-13,15H,1-9H2/p+1/t10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.338 g/mol  logS: -0.69831  SlogP: -1.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236189  Sterimol/B1: 2.86858  Sterimol/B2: 4.65126  Sterimol/B3: 4.96037
  Sterimol/B4: 4.98543  Sterimol/L: 12.4155 
 
 Surface and Volume Properties
  Accessible surface: 464.617  Positive charged surface: 405.857  Negative charged surface: 58.7597  Volume: 255
  Hydrophobic surface: 380.956  Hydrophilic surface: 83.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03091986
PUBCHEM-ZINC04103736