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NCID-ZINC01758636

 MMsINC code: MMs02366061
Type: Neutral
Formula: C17H16O2
SMILES:   OC(=O)CCCc1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C17H16O2/c18-17(19)7-3-4-12-8-9-16-14(10-12)11-13-5-1-2-6-15(13)16/h1-2,5-6,8-10H,3-4,7,11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -4.71015  SlogP: 3.66504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500145  Sterimol/B1: 3.32661  Sterimol/B2: 3.49728  Sterimol/B3: 3.84219
  Sterimol/B4: 4.55833  Sterimol/L: 16.9041 
 
 Surface and Volume Properties
  Accessible surface: 501.083  Positive charged surface: 298.414  Negative charged surface: 192.057  Volume: 256.375
  Hydrophobic surface: 402.888  Hydrophilic surface: 98.195
 
 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


MMs02366062
NCID-ZINC01758636