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APOLLO-ZINC01676021

 MMsINC code: MMs00049742
Type: Tautomer
Formula: C17H12O3
SMILES:   O=C1C(C(=O)C(=O)C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H12O3/c18-15-13(11-7-3-1-4-8-11)16(19)17(20)14(15)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.28 g/mol  logS: -4.14129  SlogP: 2.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151727  Sterimol/B1: 2.41148  Sterimol/B2: 3.72811  Sterimol/B3: 4.20072
  Sterimol/B4: 6.09908  Sterimol/L: 12.7979 
 
 Surface and Volume Properties
  Accessible surface: 463.138  Positive charged surface: 217.631  Negative charged surface: 245.508  Volume: 248
  Hydrophobic surface: 348.024  Hydrophilic surface: 115.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00049740
APOLLO-ZINC01676021