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PUBCHEM-ZINC02136852

 MMsINC code: MMs02875661
Type: Neutral
Formula: C18H18O3
SMILES:   OC(=O)C(=O)Cc1ccc(cc1)-c1ccc(cc1)CCC
InChI:   InChI=1/C18H18O3/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-17(19)18(20)21/h4-11H,2-3,12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -5.67784  SlogP: 3.50224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437463  Sterimol/B1: 3.00773  Sterimol/B2: 3.62101  Sterimol/B3: 3.63386
  Sterimol/B4: 3.75073  Sterimol/L: 18.7564 
 
 Surface and Volume Properties
  Accessible surface: 551.692  Positive charged surface: 313.801  Negative charged surface: 227.534  Volume: 284.25
  Hydrophobic surface: 393.38  Hydrophilic surface: 158.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02875662
PUBCHEM-ZINC02136852