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ASINEX-ZINC00276954

 MMsINC code: MMs00106319
Type: Neutral
Formula: C14H16O3
SMILES:   O=C1C(CCCC1CC(O)=O)c1ccccc1
InChI:   InChI=1/C14H16O3/c15-13(16)9-11-7-4-8-12(14(11)17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.279 g/mol  logS: -2.32766  SlogP: 2.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161997  Sterimol/B1: 3.50443  Sterimol/B2: 4.18087  Sterimol/B3: 4.25842
  Sterimol/B4: 5.98676  Sterimol/L: 12.2237 
 
 Surface and Volume Properties
  Accessible surface: 445.863  Positive charged surface: 282.478  Negative charged surface: 163.385  Volume: 226
  Hydrophobic surface: 343.866  Hydrophilic surface: 101.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00106320
ASINEX-ZINC00276954