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NCID-ZINC05340838

 MMsINC code: MMs02453286
Type: Neutral
Formula: C13H19NO3
SMILES:   O1c2c(OCC1CNCC)cccc2OCC
InChI:   InChI=1/C13H19NO3/c1-3-14-8-10-9-16-12-7-5-6-11(15-4-2)13(12)17-10/h5-7,10,14H,3-4,8-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.10622  SlogP: 1.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479796  Sterimol/B1: 2.55731  Sterimol/B2: 3.44143  Sterimol/B3: 4.07058
  Sterimol/B4: 7.0031  Sterimol/L: 13.449 
 
 Surface and Volume Properties
  Accessible surface: 505.271  Positive charged surface: 386.758  Negative charged surface: 118.513  Volume: 241.125
  Hydrophobic surface: 420.901  Hydrophilic surface: 84.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02453287
NCID-ZINC05340838