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CHEMSTAR-ZINC04181835

 MMsINC code: MMs01110839
Type: Neutral
Formula: C8H12O3
SMILES:   O=C1CC(CCC1)CC(O)=O
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.57569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -0.50565  SlogP: 1.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118393  Sterimol/B1: 2.56224  Sterimol/B2: 2.91878  Sterimol/B3: 3.43195
  Sterimol/B4: 5.16096  Sterimol/L: 10.9195 
 
 Surface and Volume Properties
  Accessible surface: 333.772  Positive charged surface: 221.424  Negative charged surface: 112.347  Volume: 149.5
  Hydrophobic surface: 200.374  Hydrophilic surface: 133.398
 
 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


MMs01110840
CHEMSTAR-ZINC04181835