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ASINEX-ZINC00267944

MMsINC code: MMs00103665

Type: Neutral
Formula: C14H18O3
SMILES:   OC(C(O)=O)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.32611  SlogP: 2.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196415  Sterimol/B1: 3.13388  Sterimol/B2: 3.2037  Sterimol/B3: 3.92723
  Sterimol/B4: 6.3269  Sterimol/L: 12.0819 
 
 Surface and Volume Properties
  Accessible surface: 431.765  Positive charged surface: 276.195  Negative charged surface: 155.57  Volume: 231.25
  Hydrophobic surface: 331.572  Hydrophilic surface: 100.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00103666
ASINEX-ZINC00267944