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CHEMDIV-ZINC00177587

 MMsINC code: MMs00835830
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN(CC)CC)c1ccccc1CC=C
InChI:   InChI=1/C16H25NO2/c1-4-9-14-10-7-8-11-16(14)19-13-15(18)12-17(5-2)6-3/h4,7-8,10-11,15,18H,1,5-6,9,12-13H2,2-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.94319  SlogP: 2.49657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782133  Sterimol/B1: 2.86128  Sterimol/B2: 5.05384  Sterimol/B3: 5.22479
  Sterimol/B4: 5.37792  Sterimol/L: 15.6516 
 
 Surface and Volume Properties
  Accessible surface: 556.086  Positive charged surface: 381.035  Negative charged surface: 175.05  Volume: 287.875
  Hydrophobic surface: 424.587  Hydrophilic surface: 131.499
 
 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


MMs00835831
CHEMDIV-ZINC00177587