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ACROSORGANICS-ZINC00391850

 MMsINC code: MMs00007325
Type: Neutral
Formula: C9H12O2
SMILES:   O(CC(O)C)c1ccccc1
InChI:   InChI=1/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.55993  SlogP: 1.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481547  Sterimol/B1: 2.35177  Sterimol/B2: 3.33331  Sterimol/B3: 3.40945
  Sterimol/B4: 4.37384  Sterimol/L: 12.3538 
 
 Surface and Volume Properties
  Accessible surface: 363.175  Positive charged surface: 230.689  Negative charged surface: 132.486  Volume: 159.875
  Hydrophobic surface: 288.66  Hydrophilic surface: 74.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.