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ASINEX-ZINC04992758

 MMsINC code: MMs00424935
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CC)c1cc(ccc1OCC)CCCN
InChI:   InChI=1/C13H21NO2/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h7-8,10H,3-6,9,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.06822  SlogP: 2.37527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578657  Sterimol/B1: 2.48109  Sterimol/B2: 2.8455  Sterimol/B3: 3.56035
  Sterimol/B4: 8.46496  Sterimol/L: 14.9031 
 
 Surface and Volume Properties
  Accessible surface: 509.08  Positive charged surface: 390.412  Negative charged surface: 118.668  Volume: 242.5
  Hydrophobic surface: 383.63  Hydrophilic surface: 125.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00424936
ASINEX-ZINC04992758