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PUBCHEM-ZINC03124034

 MMsINC code: MMs02997326
Type: Neutral
Formula: C10H8O2
SMILES:   O=C1c2c(CC1C=O)cccc2
InChI:   InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.172 g/mol  logS: -1.66269  SlogP: 1.24047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0797324  Sterimol/B1: 3.02116  Sterimol/B2: 3.05979  Sterimol/B3: 3.24391
  Sterimol/B4: 4.85481  Sterimol/L: 11.0575 
 
 Surface and Volume Properties
  Accessible surface: 344.937  Positive charged surface: 186.321  Negative charged surface: 158.617  Volume: 152.75
  Hydrophobic surface: 245.592  Hydrophilic surface: 99.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02997328
PUBCHEM-ZINC03124034


MMs02997329
PUBCHEM-ZINC03124034


MMs02997327
PUBCHEM-ZINC03124034