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NCID-ZINC01602787

 MMsINC code: MMs02255562
Type: Neutral
Formula: C11H16O3
SMILES:   O(Cc1ccccc1)CCOCCO
InChI:   InChI=1/C11H16O3/c12-6-7-13-8-9-14-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.246 g/mol  logS: -1.44118  SlogP: 1.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962041  Sterimol/B1: 2.85124  Sterimol/B2: 2.86714  Sterimol/B3: 3.9746
  Sterimol/B4: 5.80572  Sterimol/L: 13.0754 
 
 Surface and Volume Properties
  Accessible surface: 465.777  Positive charged surface: 343.861  Negative charged surface: 121.917  Volume: 206.125
  Hydrophobic surface: 399.639  Hydrophilic surface: 66.138
 
 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.