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AURORAFEINCHEMIE-ZINC04072614

 MMsINC code: MMs00466072
Type: Neutral
Formula: C19H16O4
SMILES:   O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(O)=O)cccc3)C
InChI:   InChI=1/C19H16O4/c1-23-19(22)17-15-12-8-4-2-6-10(12)14(16(17)18(20)21)11-7-3-5-9-13(11)15/h2-9,14-17H,1H3,(H,20,21)/t14-,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.333 g/mol  logS: -3.16017  SlogP: 2.7674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318766  Sterimol/B1: 3.9181  Sterimol/B2: 4.03604  Sterimol/B3: 4.62803
  Sterimol/B4: 7.56843  Sterimol/L: 13.0087 
 
 Surface and Volume Properties
  Accessible surface: 509.783  Positive charged surface: 340.334  Negative charged surface: 169.449  Volume: 283.75
  Hydrophobic surface: 416.601  Hydrophilic surface: 93.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00466073
AURORAFEINCHEMIE-ZINC04072614