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PUBCHEM-ZINC01999771

 MMsINC code: MMs02842138
Type: Neutral
Formula: C13H21NO3
SMILES:   O(CC)c1c(OCC)cc(cc1OC)CCN
InChI:   InChI=1/C13H21NO3/c1-4-16-12-9-10(6-7-14)8-11(15-3)13(12)17-5-2/h8-9H,4-7,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.91683  SlogP: 1.99377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054194  Sterimol/B1: 2.50425  Sterimol/B2: 2.50549  Sterimol/B3: 3.06035
  Sterimol/B4: 10.3811  Sterimol/L: 13.9955 
 
 Surface and Volume Properties
  Accessible surface: 517.116  Positive charged surface: 419.045  Negative charged surface: 98.0714  Volume: 250
  Hydrophobic surface: 391.261  Hydrophilic surface: 125.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02842139
PUBCHEM-ZINC01999771