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PUBCHEM-ZINC04103736

 MMsINC code: MMs03091986
Type: Neutral
Formula: C13H23NO4
SMILES:   O1CCOC1C1CC(O)C(N2CCOCC2)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/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=77.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -0.7227  SlogP: 0.2211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257116  Sterimol/B1: 2.9104  Sterimol/B2: 4.64353  Sterimol/B3: 4.91181
  Sterimol/B4: 5.02428  Sterimol/L: 11.888 
 
 Surface and Volume Properties
  Accessible surface: 456.225  Positive charged surface: 397.361  Negative charged surface: 58.8642  Volume: 249.625
  Hydrophobic surface: 381.146  Hydrophilic surface: 75.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03091987
PUBCHEM-ZINC04103736