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ACROSORGANICS-ZINC00395523

 MMsINC code: MMs00007460
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)C(Cc1ccccc1)C
InChI:   InChI=1/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -1.49944  SlogP: 1.94977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105521  Sterimol/B1: 2.24809  Sterimol/B2: 2.32626  Sterimol/B3: 3.8597
  Sterimol/B4: 5.11503  Sterimol/L: 12.1233 
 
 Surface and Volume Properties
  Accessible surface: 359.319  Positive charged surface: 214.225  Negative charged surface: 145.094  Volume: 170.25
  Hydrophobic surface: 251.262  Hydrophilic surface: 108.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00007461
ACROSORGANICS-ZINC00395523