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PUBCHEM-ZINC04103737

 MMsINC code: MMs03091989
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)=67.83 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: 0.0787011  Sterimol/B1: 2.45831  Sterimol/B2: 2.57533  Sterimol/B3: 4.13223
  Sterimol/B4: 4.86067  Sterimol/L: 14.5458 
 
 Surface and Volume Properties
  Accessible surface: 476.66  Positive charged surface: 423.922  Negative charged surface: 52.7379  Volume: 254.625
  Hydrophobic surface: 400.32  Hydrophilic surface: 76.34
 
 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:


MMs03091988
PUBCHEM-ZINC04103737