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CHEMDIV-ZINC00052334

 MMsINC code: MMs00830035
Type: Neutral
Formula: C16H9NO3
SMILES:   o1nc2c3c(ccc2C(=O)C)C(=O)c2c(-c13)cccc2
InChI:   InChI=1/C16H9NO3/c1-8(18)9-6-7-12-13-14(9)17-20-16(13)11-5-3-2-4-10(11)15(12)19/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=109.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.252 g/mol  logS: -5.01267  SlogP: 3.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447998  Sterimol/B1: 2.09909  Sterimol/B2: 2.51173  Sterimol/B3: 4.2044
  Sterimol/B4: 4.70943  Sterimol/L: 14.7532 
 
 Surface and Volume Properties
  Accessible surface: 443.439  Positive charged surface: 222.177  Negative charged surface: 215.944  Volume: 235.125
  Hydrophobic surface: 333.393  Hydrophilic surface: 110.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.