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ACROSORGANICS-ZINC00391192

 MMsINC code: MMs00007277
Type: Neutral
Formula: C10H12O3
SMILES:   O(C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.34805  SlogP: 1.71237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554822  Sterimol/B1: 2.6402  Sterimol/B2: 2.78298  Sterimol/B3: 3.29093
  Sterimol/B4: 4.62667  Sterimol/L: 14.1452 
 
 Surface and Volume Properties
  Accessible surface: 396.479  Positive charged surface: 264.317  Negative charged surface: 132.162  Volume: 179
  Hydrophobic surface: 287.146  Hydrophilic surface: 109.333
 
 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


MMs00007278
ACROSORGANICS-ZINC00391192