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NCID-ZINC01620030

 MMsINC code: MMs02268325
Type: Neutral
Formula: C17H12O3
SMILES:   OC(=O)C(=O)C1C=C(c2c1cccc2)c1ccccc1
InChI:   InChI=1/C17H12O3/c18-16(17(19)20)15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-10,15H,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.28 g/mol  logS: -4.02737  SlogP: 2.68649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892003  Sterimol/B1: 3.07449  Sterimol/B2: 3.34815  Sterimol/B3: 4.02485
  Sterimol/B4: 6.76812  Sterimol/L: 13.4103 
 
 Surface and Volume Properties
  Accessible surface: 488.25  Positive charged surface: 256.372  Negative charged surface: 231.877  Volume: 253.875
  Hydrophobic surface: 352.485  Hydrophilic surface: 135.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02268326
NCID-ZINC01620030