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PUBCHEM-ZINC01850660

 MMsINC code: MMs02825604
Type: Neutral
Formula: C10H14O3
SMILES:   O(C)c1cc(cc(OC)c1O)CC
InChI:   InChI=1/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -2.11283  SlogP: 1.97177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076074  Sterimol/B1: 2.06325  Sterimol/B2: 2.55121  Sterimol/B3: 3.36924
  Sterimol/B4: 8.19076  Sterimol/L: 11.8585 
 
 Surface and Volume Properties
  Accessible surface: 397.523  Positive charged surface: 314.163  Negative charged surface: 83.3599  Volume: 185.375
  Hydrophobic surface: 309.044  Hydrophilic surface: 88.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.