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PUBCHEM-ZINC02136531

 MMsINC code: MMs02875489
Type: Neutral
Formula: C19H20O3
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1ccccc1CCCC
InChI:   InChI=1/C19H20O3/c1-2-3-8-15-9-4-5-11-17(15)16-10-6-7-14(12-16)13-18(20)19(21)22/h4-7,9-12H,2-3,8,13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.366 g/mol  logS: -6.19306  SlogP: 3.89234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153315  Sterimol/B1: 2.39363  Sterimol/B2: 2.47657  Sterimol/B3: 6.21606
  Sterimol/B4: 9.76756  Sterimol/L: 14.6069 
 
 Surface and Volume Properties
  Accessible surface: 565.132  Positive charged surface: 346.226  Negative charged surface: 216.405  Volume: 302.125
  Hydrophobic surface: 407.614  Hydrophilic surface: 157.518
 
 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


MMs02875490
PUBCHEM-ZINC02136531