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NCID-ZINC01871907

MMsINC code: MMs02376575

Type: Ionized
Formula: C15H11O2-
SMILES:   O=C([O-])C=1c2c(CCC=1)ccc1c2cccc1
InChI:   InChI=1/C15H12O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6-9H,3,5H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.251 g/mol  logS: -4.70071  SlogP: 1.91927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551992  Sterimol/B1: 2.97965  Sterimol/B2: 3.92003  Sterimol/B3: 4.93709
  Sterimol/B4: 5.29726  Sterimol/L: 12.2026 
 
 Surface and Volume Properties
  Accessible surface: 413.249  Positive charged surface: 209.573  Negative charged surface: 193.97  Volume: 218.625
  Hydrophobic surface: 323.457  Hydrophilic surface: 89.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs02376574
NCID-ZINC01871907