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ACROSORGANICS-ZINC01674315

 MMsINC code: MMs00010605
Type: Neutral
Formula: C9H12O2
SMILES:   O(CCCO)c1ccccc1
InChI:   InChI=1/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.43449  SlogP: 1.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221665  Sterimol/B1: 2.37408  Sterimol/B2: 2.37657  Sterimol/B3: 3.43088
  Sterimol/B4: 4.40034  Sterimol/L: 13.224 
 
 Surface and Volume Properties
  Accessible surface: 374.554  Positive charged surface: 248.246  Negative charged surface: 126.308  Volume: 160
  Hydrophobic surface: 314.238  Hydrophilic surface: 60.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.