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ACROSORGANICS-ZINC01036884

 MMsINC code: MMs00008421
Type: Neutral
Formula: C20H16O2
SMILES:   OC(=O)CCCc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.346 g/mol  logS: -6.89803  SlogP: 4.99127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528766  Sterimol/B1: 3.07342  Sterimol/B2: 3.50868  Sterimol/B3: 3.60788
  Sterimol/B4: 7.43703  Sterimol/L: 15.553 
 
 Surface and Volume Properties
  Accessible surface: 522.505  Positive charged surface: 273.757  Negative charged surface: 216.348  Volume: 285
  Hydrophobic surface: 423.64  Hydrophilic surface: 98.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00008422
ACROSORGANICS-ZINC01036884