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ASINEX-ZINC06048937

 MMsINC code: MMs00441565
Type: Neutral
Formula: C12H16O3
SMILES:   O(C(CC)C(O)=O)c1cccc(C)c1C
InChI:   InChI=1/C12H16O3/c1-4-10(12(13)14)15-11-7-5-6-8(2)9(11)3/h5-7,10H,4H2,1-3H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.59447  SlogP: 2.54544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145904  Sterimol/B1: 2.40637  Sterimol/B2: 2.95449  Sterimol/B3: 4.52454
  Sterimol/B4: 5.67313  Sterimol/L: 12.3451 
 
 Surface and Volume Properties
  Accessible surface: 426.198  Positive charged surface: 267.469  Negative charged surface: 158.728  Volume: 208.375
  Hydrophobic surface: 315.394  Hydrophilic surface: 110.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00441566
ASINEX-ZINC06048937