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AURORAFEINCHEMIE-ZINC04071735

 MMsINC code: MMs00465503
Type: Neutral
Formula: C13H21NO2
SMILES:   O(Cc1ccccc1)CC(O)CNCCC
InChI:   InChI=1/C13H21NO2/c1-2-8-14-9-13(15)11-16-10-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.59446  SlogP: 1.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045568  Sterimol/B1: 2.92692  Sterimol/B2: 3.56361  Sterimol/B3: 3.72775
  Sterimol/B4: 3.79072  Sterimol/L: 18.006 
 
 Surface and Volume Properties
  Accessible surface: 521.418  Positive charged surface: 371.056  Negative charged surface: 150.362  Volume: 246.75
  Hydrophobic surface: 431.847  Hydrophilic surface: 89.571
 
 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


MMs00465504
AURORAFEINCHEMIE-ZINC04071735