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OAKWOOD-ZINC02528967

 MMsINC code: MMs02544757
Type: Neutral
Formula: C17H16O4
SMILES:   O(C(=O)c1cc(ccc1)-c1cc(ccc1)C(O)=O)C(C)C
InChI:   InChI=1/C17H16O4/c1-11(2)21-17(20)15-8-4-6-13(10-15)12-5-3-7-14(9-12)16(18)19/h3-11H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -4.81681  SlogP: 3.617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216725  Sterimol/B1: 2.06655  Sterimol/B2: 3.90523  Sterimol/B3: 4.57812
  Sterimol/B4: 6.00603  Sterimol/L: 17.809 
 
 Surface and Volume Properties
  Accessible surface: 539.038  Positive charged surface: 290.196  Negative charged surface: 238.484  Volume: 274.625
  Hydrophobic surface: 368.01  Hydrophilic surface: 171.028
 
 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


MMs02544758
OAKWOOD-ZINC02528967