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ACROSORGANICS-ZINC01633887

 MMsINC code: MMs00009999
Type: Neutral
Formula: C18H26O3
SMILES:   O(C)c1ccc(cc1)\C=C\C(OCC(CCCC)CC)=O
InChI:   InChI=1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -5.11444  SlogP: 4.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221652  Sterimol/B1: 2.43612  Sterimol/B2: 3.18631  Sterimol/B3: 4.24966
  Sterimol/B4: 5.22967  Sterimol/L: 21.0101 
 
 Surface and Volume Properties
  Accessible surface: 606.038  Positive charged surface: 423.733  Negative charged surface: 182.306  Volume: 314.25
  Hydrophobic surface: 518.347  Hydrophilic surface: 87.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.