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NCID-ZINC05120709

 MMsINC code: MMs02442927
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C1CCCC=CC1
InChI:   InChI=1/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h1,3,7H,2,4-6H2,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.7918  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154007  Sterimol/B1: 2.45727  Sterimol/B2: 2.53696  Sterimol/B3: 3.3909
  Sterimol/B4: 5.4507  Sterimol/L: 10.1249 
 
 Surface and Volume Properties
  Accessible surface: 318.226  Positive charged surface: 215.232  Negative charged surface: 102.993  Volume: 144.125
  Hydrophobic surface: 200.422  Hydrophilic surface: 117.804
 
 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


MMs02442928
NCID-ZINC05120709