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PUBCHEM-ZINC02135968

 MMsINC code: MMs02875156
Type: Neutral
Formula: C19H20O3
SMILES:   OC(=O)C(=O)Cc1ccc(cc1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C19H20O3/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(20)19(21)22/h5-12H,2-4,13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9701 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: 0.0542894  Sterimol/B1: 2.51157  Sterimol/B2: 3.55154  Sterimol/B3: 3.70358
  Sterimol/B4: 4.81074  Sterimol/L: 19.8185 
 
 Surface and Volume Properties
  Accessible surface: 582.243  Positive charged surface: 340.165  Negative charged surface: 231.72  Volume: 302.375
  Hydrophobic surface: 423.594  Hydrophilic surface: 158.649
 
 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


MMs02875157
PUBCHEM-ZINC02135968