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ASINEX-ZINC04716295

 MMsINC code: MMs00364561
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(CCC)CCN1CCCCC1
InChI:   InChI=1/C19H31NO2/c1-3-12-19(21,13-16-20-14-6-5-7-15-20)17-8-10-18(11-9-17)22-4-2/h8-11,21H,3-7,12-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.4315  SlogP: 4.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790397  Sterimol/B1: 2.29697  Sterimol/B2: 2.4787  Sterimol/B3: 5.33771
  Sterimol/B4: 9.31572  Sterimol/L: 17.2207 
 
 Surface and Volume Properties
  Accessible surface: 611.687  Positive charged surface: 474.084  Negative charged surface: 137.603  Volume: 333.75
  Hydrophobic surface: 528.716  Hydrophilic surface: 82.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00364562
ASINEX-ZINC04716295