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CHEMBRIDGE-ZINC04005502

 MMsINC code: MMs00758446
Type: Neutral
Formula: C20H15NO3
SMILES:   Oc1c2nc(ccc2c(cc1C)C)C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H15NO3/c1-10-9-11(2)18(22)17-12(10)7-8-15(21-17)16-19(23)13-5-3-4-6-14(13)20(16)24/h3-9,16,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -4.86137  SlogP: 3.72004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641164  Sterimol/B1: 1.969  Sterimol/B2: 3.58112  Sterimol/B3: 4.7265
  Sterimol/B4: 7.41331  Sterimol/L: 16.1208 
 
 Surface and Volume Properties
  Accessible surface: 547.497  Positive charged surface: 303.451  Negative charged surface: 238.736  Volume: 300
  Hydrophobic surface: 416.828  Hydrophilic surface: 130.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00758447
CHEMBRIDGE-ZINC04005502