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PUBCHEM-ZINC02135912

 MMsINC code: MMs02875120
Type: Neutral
Formula: C17H16O4
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1cc(ccc1)CCO
InChI:   InChI=1/C17H16O4/c18-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-16(19)17(20)21/h1-6,9-10,18H,7-8,11H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -4.00597  SlogP: 2.08454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621923  Sterimol/B1: 2.09837  Sterimol/B2: 2.55897  Sterimol/B3: 4.53291
  Sterimol/B4: 7.71609  Sterimol/L: 16.6723 
 
 Surface and Volume Properties
  Accessible surface: 539.959  Positive charged surface: 306.146  Negative charged surface: 222.742  Volume: 271.5
  Hydrophobic surface: 349.826  Hydrophilic surface: 190.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02875121
PUBCHEM-ZINC02135912