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NCID-ZINC01583796

 MMsINC code: MMs02240585
Type: Neutral
Formula: C10H10O2
SMILES:   O(C\C=C\c1ccccc1)C=O
InChI:   InChI=1/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+

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Potential Energy
Epot(MMFF94)=33.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.16871  SlogP: 1.8728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208475  Sterimol/B1: 2.76679  Sterimol/B2: 3.03771  Sterimol/B3: 3.48219
  Sterimol/B4: 4.2747  Sterimol/L: 13.5877 
 
 Surface and Volume Properties
  Accessible surface: 386.412  Positive charged surface: 215.815  Negative charged surface: 170.596  Volume: 167.875
  Hydrophobic surface: 278.733  Hydrophilic surface: 107.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02240586
NCID-ZINC01583796