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SIAL-ZINC04528959

 MMsINC code: MMs03917038
Type: Neutral
Formula: C14H16O2
SMILES:   OC(=O)\C=C\1/CCCCC/1c1ccccc1
InChI:   InChI=1/C14H16O2/c15-14(16)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9H2,(H,15,16)/b12-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.28 g/mol  logS: -4.00904  SlogP: 3.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179558  Sterimol/B1: 3.42939  Sterimol/B2: 4.00382  Sterimol/B3: 4.38794
  Sterimol/B4: 6.11416  Sterimol/L: 11.9465 
 
 Surface and Volume Properties
  Accessible surface: 430.309  Positive charged surface: 278.793  Negative charged surface: 151.516  Volume: 221
  Hydrophobic surface: 336.274  Hydrophilic surface: 94.035
 
 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


MMs03917039
SIAL-ZINC04528959