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PUBCHEM-ZINC04103737

 MMsINC code: MMs03091988
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)=77.2622 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: 0.0612406  Sterimol/B1: 2.36296  Sterimol/B2: 2.80208  Sterimol/B3: 3.47917
  Sterimol/B4: 4.89427  Sterimol/L: 14.5111 
 
 Surface and Volume Properties
  Accessible surface: 479.217  Positive charged surface: 425.435  Negative charged surface: 53.7822  Volume: 250.5
  Hydrophobic surface: 413.966  Hydrophilic surface: 65.251
 
 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


MMs03091989
PUBCHEM-ZINC04103737