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NCID-ZINC01571098

 MMsINC code: MMs02231291
Type: Neutral
Formula: C19H18O3
SMILES:   OC(=O)c1ccccc1C(=O)c1cc2CCCCc2cc1C
InChI:   InChI=1/C19H18O3/c1-12-10-13-6-2-3-7-14(13)11-17(12)18(20)15-8-4-5-9-16(15)19(21)22/h4-5,8-11H,2-3,6-7H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.35 g/mol  logS: -5.77725  SlogP: 3.80296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177837  Sterimol/B1: 2.11741  Sterimol/B2: 4.43964  Sterimol/B3: 4.94794
  Sterimol/B4: 8.34194  Sterimol/L: 13.5746 
 
 Surface and Volume Properties
  Accessible surface: 514.992  Positive charged surface: 326.563  Negative charged surface: 188.429  Volume: 285.875
  Hydrophobic surface: 424.069  Hydrophilic surface: 90.923
 
 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


MMs02231292
NCID-ZINC01571098