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ACROSORGANICS-ZINC00403405

 MMsINC code: MMs00007619
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)C(C)c1ccc(cc1)C
InChI:   InChI=1/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.09144  SlogP: 2.18312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137072  Sterimol/B1: 3.30918  Sterimol/B2: 3.37795  Sterimol/B3: 3.71031
  Sterimol/B4: 4.12768  Sterimol/L: 11.4681 
 
 Surface and Volume Properties
  Accessible surface: 370.428  Positive charged surface: 223.792  Negative charged surface: 146.636  Volume: 170.25
  Hydrophobic surface: 263.505  Hydrophilic surface: 106.923
 
 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


MMs00007620
ACROSORGANICS-ZINC00403405