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PUBCHEM-ZINC05599569

 MMsINC code: MMs03319582
Type: Neutral
Formula: C10H12O3
SMILES:   OC(C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C10H12O3/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9,11H,2H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.14088  SlogP: 1.46247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107106  Sterimol/B1: 2.73877  Sterimol/B2: 3.25089  Sterimol/B3: 3.60603
  Sterimol/B4: 3.86955  Sterimol/L: 12.2952 
 
 Surface and Volume Properties
  Accessible surface: 382.86  Positive charged surface: 226.811  Negative charged surface: 156.049  Volume: 176
  Hydrophobic surface: 225.344  Hydrophilic surface: 157.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03319583
PUBCHEM-ZINC05599569