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PUBCHEM-ZINC05822940

 MMsINC code: MMs03401366
Type: Neutral
Formula: C10H10O3
SMILES:   o1cccc1\C=C/C(=C/C(O)=O)/C
InChI:   InChI=1/C10H10O3/c1-8(7-10(11)12)4-5-9-3-2-6-13-9/h2-7H,1H3,(H,11,12)/b5-4-,8-7-

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Potential Energy
Epot(MMFF94)=42.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.44789  SlogP: 2.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271658  Sterimol/B1: 2.2454  Sterimol/B2: 2.33788  Sterimol/B3: 4.68602
  Sterimol/B4: 5.42402  Sterimol/L: 11.1922 
 
 Surface and Volume Properties
  Accessible surface: 375.637  Positive charged surface: 214.714  Negative charged surface: 160.924  Volume: 173.375
  Hydrophobic surface: 285.092  Hydrophilic surface: 90.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03401367
PUBCHEM-ZINC05822940