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PUBCHEM-ZINC05126892

 MMsINC code: MMs03206043
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CCNCC(O)C)c1c(cccc1C)C
InChI:   InChI=1/C13H21NO2/c1-10-5-4-6-11(2)13(10)16-8-7-14-9-12(3)15/h4-6,12,14-15H,7-9H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.64781  SlogP: 1.65264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556147  Sterimol/B1: 2.44773  Sterimol/B2: 3.08913  Sterimol/B3: 3.18635
  Sterimol/B4: 6.73818  Sterimol/L: 14.9159 
 
 Surface and Volume Properties
  Accessible surface: 486.811  Positive charged surface: 338.994  Negative charged surface: 147.817  Volume: 243.75
  Hydrophobic surface: 409.656  Hydrophilic surface: 77.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03206044
PUBCHEM-ZINC05126892