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NCID-ZINC01720479

 MMsINC code: MMs02345491
Type: Neutral
Formula: C10H12O3
SMILES:   O(CC)c1cc(cc(c1)C)C(O)=O
InChI:   InChI=1/C10H12O3/c1-3-13-9-5-7(2)4-8(6-9)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.20579  SlogP: 2.09192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270711  Sterimol/B1: 2.37504  Sterimol/B2: 2.51366  Sterimol/B3: 3.69586
  Sterimol/B4: 6.54326  Sterimol/L: 11.792 
 
 Surface and Volume Properties
  Accessible surface: 393.908  Positive charged surface: 251.702  Negative charged surface: 142.206  Volume: 177.25
  Hydrophobic surface: 268.161  Hydrophilic surface: 125.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02345492
NCID-ZINC01720479